3D structure for 2,4-Difluorobenzyl Alcohol 2,4-Difluoro-1-(Hydroxymethyl)Benzene (DB04448)

91867
  -OEChem-10202218543D

16 16  0     0  0  0  0  0  0999 V2000
    1.0376   -2.0630   -0.1167 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -0.0375    0.2587 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625    0.5586    0.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604    0.3000   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.4256   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791   -0.9580   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623    1.4442   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -1.0721    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169    1.3302   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979    0.0720    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   -0.4510   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    1.2999   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033    2.4301   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525   -2.0514    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    2.2206   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    1.2508    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04448

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC1=CC=C(F)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C7H6F2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2

> <INCHI_KEY>
NIJZBWHOHNWJBX-UHFFFAOYSA-N

> <FORMULA>
C7H6F2O

> <MOLECULAR_WEIGHT>
144.1187

> <EXACT_MASS>
144.038671224

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.234868422750408e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
12.098721647633505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,4-difluorophenyl)methanol

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.4912999213333333

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.488870088982537

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0223682230790363

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
33.3067

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 2,4-Difluorobenzyl Alcohol 2,4-Difluoro-1-(Hydroxymethyl)Benzene (DB04448)

Structure for 2,4-Difluorobenzyl Alcohol 2,4-Difluoro-1-(Hydroxymethyl)Benzene (DB04448)