Mrv0541 02241203522D          

 12 12  0  0  0  0            999 V2000
   10.9325   -5.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1076   -5.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3449   -6.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6950   -6.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325   -8.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3449   -9.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325   -6.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1076   -6.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3449   -7.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325   -9.8182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6950   -7.6754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1699   -7.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012246

> <DATABASE_NAME>
bmdb

> <SMILES>
NCCC(=O)C1=C(N)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O/c10-6-5-9(12)7-3-1-2-4-8(7)11/h1-4H,5-6,10-11H2

> <INCHI_KEY>
QLPVTIQQFGWSQQ-UHFFFAOYSA-N

> <FORMULA>
C9H12N2O

> <MOLECULAR_WEIGHT>
164.2044

> <EXACT_MASS>
164.094963016

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.76518950711435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-amino-1-(2-aminophenyl)propan-1-one

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
0.6648502743333332

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.943583174391765

> <JCHEM_PKA_STRONGEST_BASIC>
9.505652963303666

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
49.2203

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-1-(2-aminophenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012246

> <GENERIC_NAME>
Kynuramine

$$$$