3D structure for N-[2-Chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide (DB08478)

425841
  -OEChem-11111916483D

27 27  0     0  0  0  0  0  0999 V2000
    1.2997    2.6985    0.1095 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7459   -0.0860   -0.2516 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490   -1.7866   -0.8674 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8402   -1.3744    1.2478 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381   -0.2834    0.6635 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518   -1.3303    0.0738 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314   -0.7730   -1.6559 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271   -1.0508    0.5033 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548    0.7938   -0.1592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803    0.0813    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386   -0.4847    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    0.3152    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782    1.4455   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    1.6781    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3346    2.2440   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -0.7724    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551   -0.7622   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027   -0.5525    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635   -1.5485    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4364    1.9045   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    3.3055   -0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   -1.1804   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657   -0.3798   -2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428   -2.0289    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2492   -0.4588    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4337    1.3121   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238    1.3119   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 18  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08478

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IGFTZEOFHWPCDL-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
[H]N([H])C(\N=C(N([H])[H])N([H])[H])=N/C1=C(Cl)C=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C9H9ClF3N5/c10-5-2-1-4(9(11,12)13)3-6(5)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18)

> <INCHI_KEY>
IGFTZEOFHWPCDL-UHFFFAOYSA-N

> <FORMULA>
C9H9ClF3N5

> <MOLECULAR_WEIGHT>
279.649

> <EXACT_MASS>
279.049857635

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.993841724421245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-N''-[2-chloro-5-(trifluoromethyl)phenyl]-N-(diaminomethylidene)guanidine

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.633238827

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.06986656922235

> <JCHEM_PKA_STRONGEST_BASIC>
9.651101010652077

> <JCHEM_POLAR_SURFACE_AREA>
102.77999999999999

> <JCHEM_REFRACTIVITY>
63.33269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N-[2-Chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide (DB08478)

Structure for N-[2-Chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide (DB08478)