Mrv1652306031608592D          

  8  8  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045257

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(F)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7F/c1-6-3-2-4-7(8)5-6/h2-5H,1H3

> <INCHI_KEY>
BTQZKHUEUDPRST-UHFFFAOYSA-N

> <FORMULA>
C7H7F

> <MOLECULAR_WEIGHT>
110.131

> <EXACT_MASS>
110.053178388

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.080747434809396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-fluoro-3-methylbenzene

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.6293691416666665

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
31.315600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
M-fluorotoluene

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-fluorotoluene

> <CAS>
352-70-5

$$$$