Mrv0541 02231219522D          

 18 18  0  0  0  0            999 V2000
   14.2930   -2.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2930   -7.3269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0074   -3.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1496   -4.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7207   -6.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4351   -5.6769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8641   -3.2020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5784   -3.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5784   -4.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2930   -3.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8641   -4.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7207   -6.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5784   -6.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1496   -6.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8641   -5.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5784   -6.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8641   -7.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1496   -6.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004086

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)

> <INCHI_KEY>
LSTOUSIIVKMJBU-UHFFFAOYSA-N

> <FORMULA>
C11H12N2O5

> <MOLECULAR_WEIGHT>
252.2234

> <EXACT_MASS>
252.074621504

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
23.391918164559485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-2.193404578929518

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.656061391064641

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3928133075408757

> <JCHEM_PKA_STRONGEST_BASIC>
9.268018163681868

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
62.70320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-N-formylkynurenine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004086

> <GENERIC_NAME>
5-Hydroxy-N-formylkynurenine

$$$$