Mrv0541 02241204052D          

 16 16  0  0  0  0            999 V2000
   12.7992  -12.9185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2116  -12.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7992  -11.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2116  -10.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0366  -10.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7992  -10.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2116   -9.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7992   -8.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2116   -7.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9743   -8.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5618   -9.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9743  -10.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5618  -10.7755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0366  -12.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4491  -12.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4491  -11.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012819

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)

> <INCHI_KEY>
OTDQYOVYQQZAJL-UHFFFAOYSA-N

> <FORMULA>
C10H12N2O4

> <MOLECULAR_WEIGHT>
224.2133

> <EXACT_MASS>
224.079706882

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.525399736709765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-(2-amino-5-hydroxyphenyl)-4-oxobutanoic acid

> <ALOGPS_LOGP>
-2.17

> <JCHEM_LOGP>
-2.2166730141507074

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.89292664584021

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9781795743085331

> <JCHEM_PKA_STRONGEST_BASIC>
8.908716626078787

> <JCHEM_POLAR_SURFACE_AREA>
126.64000000000001

> <JCHEM_REFRACTIVITY>
57.03110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxykynurenine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012819

> <GENERIC_NAME>
5-Hydroxykynurenine

$$$$