Mrv1652304272018112D          

  5  5  0  0  0  0            999 V2000
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014718

> <DATABASE_NAME>
foodb

> <SMILES>
N1C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H

> <INCHI_KEY>
KAESVJOAVNADME-UHFFFAOYSA-N

> <FORMULA>
C4H5N

> <MOLECULAR_WEIGHT>
67.0892

> <EXACT_MASS>
67.042199165

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
7.170262652291209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-pyrrole

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
1.0531299286666667

> <ALOGPS_LOGS>
0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.003352058065822

> <JCHEM_POLAR_SURFACE_AREA>
15.79

> <JCHEM_REFRACTIVITY>
20.8168

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrrole

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014718

> <GENERIC_NAME>
Pyrrole

$$$$