Mrv0541 02231219522D          

 13 13  0  0  0  0            999 V2000
   14.1054   -6.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9620   -3.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1054   -2.1222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2475   -4.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3910   -2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3910   -3.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765   -3.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3910   -5.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9620   -5.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765   -4.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3910   -5.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765   -6.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9620   -5.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004076

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2

> <INCHI_KEY>
JANBBPTXDKFOQR-UHFFFAOYSA-N

> <FORMULA>
C9H12N2O2

> <MOLECULAR_WEIGHT>
180.2038

> <EXACT_MASS>
180.089877638

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.706091112749903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-amino-1-(2-amino-5-hydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.1288034406485573

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.051389441500568

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.006293322763456

> <JCHEM_PKA_STRONGEST_BASIC>
9.33633714415987

> <JCHEM_POLAR_SURFACE_AREA>
89.33999999999999

> <JCHEM_REFRACTIVITY>
51.201200000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxykynurenamine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004076

> <GENERIC_NAME>
5-Hydroxykynurenamine

> <SYNONYMS>
5-Hydroxykynuramine; Mausamine; Mousamine

$$$$