3D structure for (4e)-4-Aminohex-4-Enoic Acid (DB01699)

5288385
  -OEChem-10051719403D

20 19  0     0  0  0  0  0  0999 V2000
   -3.0967    0.1544   -1.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943    0.2074    1.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403   -1.8521   -0.1201 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -0.2806    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -0.1682   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253   -0.5327    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967    0.4584   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913    0.0819    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    1.9316   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021    0.6201    1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -1.0940    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    0.6617   -1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163   -1.0970   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    0.1817   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549   -2.5714    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508   -2.1053   -0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616    2.2067    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506    2.3262    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368    2.4281   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047    0.3169   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01699

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]\C(C)=C(/N)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2H,3-4,7H2,1H3,(H,8,9)/b5-2+

> <INCHI_KEY>
KQFBUAIXCIGKAP-GORDUTHDSA-N

> <FORMULA>
C6H11NO2

> <MOLECULAR_WEIGHT>
129.157

> <EXACT_MASS>
129.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.45694596276645727

> <JCHEM_AVERAGE_POLARIZABILITY>
13.580108921813462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-4-aminohex-4-enoic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-2.1033382395746045

> <ALOGPS_LOGS>
-0.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.603700247193911

> <JCHEM_PKA_STRONGEST_BASIC>
7.062741209996802

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
35.894

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 (4e)-4-Aminohex-4-Enoic Acid (DB01699)

Structure for (4e)-4-Aminohex-4-Enoic Acid (DB01699)