Mrv0541 02231216482D          

  9  9  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 N   0  3  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
    0.7145   -0.4125    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
    0.0000    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
    0.7145    2.0625    0.0000 F   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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB03243

> <DATABASE_NAME>
drugbank

> <SMILES>
[NH3+]CC1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8FN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2/p+1

> <INCHI_KEY>
IIFVWLUQBAIPMJ-UHFFFAOYSA-O

> <FORMULA>
C7H9FN

> <MOLECULAR_WEIGHT>
126.1515

> <EXACT_MASS>
126.071902498

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9940807592369347

> <JCHEM_AVERAGE_POLARIZABILITY>
12.741925859143425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-fluorophenyl)methanaminium

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
1.2417161883333332

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.225155662856404

> <JCHEM_POLAR_SURFACE_AREA>
27.64

> <JCHEM_REFRACTIVITY>
46.04060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03243

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01394

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Fluorobenzylamine

$$$$