3D structure for (4-fluorophenyl)(pyridin-4-yl)methanone (DB06917)

7023019
  -OEChem-10051720533D

23 24  0     0  0  0  0  0  0999 V2000
    4.6455    1.2424    0.0007 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -2.4115   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9949    1.0694    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -0.5457   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553   -0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -1.1755   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    0.8452   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756   -1.3325    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140   -0.0377   -1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137   -0.0383    1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864    1.4492   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.7283    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382    0.6625    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3898    0.6933   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895    0.6928    1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596    1.4954   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211   -2.4179    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -0.3124   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724   -0.3134    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    2.5321   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300   -1.3403    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920    1.0056   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913    1.0047    2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  6  2  0  0  0  0
  3 14  2  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  2  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06917

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=C(C=C1)C(=O)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8FNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-8H

> <INCHI_KEY>
WTRWBYGUMQEFFI-UHFFFAOYSA-N

> <FORMULA>
C12H8FNO

> <MOLECULAR_WEIGHT>
201.1964

> <EXACT_MASS>
201.058992088

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00015098534820329437

> <JCHEM_AVERAGE_POLARIZABILITY>
19.556581825761505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-fluorobenzoyl)pyridine

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.3576283626666665

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.1790003819519423

> <JCHEM_POLAR_SURFACE_AREA>
29.96

> <JCHEM_REFRACTIVITY>
54.69300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$

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 (4-fluorophenyl)(pyridin-4-yl)methanone (DB06917)

Structure for (4-fluorophenyl)(pyridin-4-yl)methanone (DB06917)