Mrv1652304272018442D          

  8  8  0  0  0  0            999 V2000
   -1.9889    0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    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
    0.2169    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
    0.2169   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005676

> <DATABASE_NAME>
CDB

> <SMILES>
CCC1=CNC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N/c1-3-7-5-8-4-6(7)2/h4-5,8H,3H2,1-2H3

> <INCHI_KEY>
LJHJBIWBAPQTFM-UHFFFAOYSA-N

> <FORMULA>
C7H11N

> <MOLECULAR_WEIGHT>
109.172

> <EXACT_MASS>
109.089149358

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.180465223879835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl-4-methyl-1H-pyrrole

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
2.524541372333333

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.254149810872647

> <JCHEM_POLAR_SURFACE_AREA>
15.79

> <JCHEM_REFRACTIVITY>
35.5002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethyl-4-methyl-1H-pyrrole

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005676

> <GENERIC_NAME>
3-Ethyl-4-methylpyrrole

$$$$