Mrv1533007211515352D          
 
  7  7  0  0  0  0            999 V2000
   15.8028  -11.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8028  -12.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5190  -12.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2310  -12.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2310  -11.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5190  -11.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5524  -10.2734    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012426

> <DATABASE_NAME>
chemdb

> <SMILES>
FC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H

> <INCHI_KEY>
PYLWMHQQBFSUBP-UHFFFAOYSA-N

> <FORMULA>
C6H5F

> <MOLECULAR_WEIGHT>
96.104

> <EXACT_MASS>
96.037528324

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.996097429330558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
fluorobenzene

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.1159477523333337

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
26.2744

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluorobenzene

> <JCHEM_VEBER_RULE>
1

> <NAME>
Benzene, fluoro-

> <CAS>
462-06-6

> <SYNONYMS>
fluorobenzene; Fluorobenzene

$$$$