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>
FDB028888
> <DATABASE_NAME>
foodb
> <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
> <FOODB_ID>
FDB028888
> <GENERIC_NAME>
Kynuramine
$$$$