Mrv0541 02231218592D          

 17 17  0  0  0  0            999 V2000
   -0.0643   -0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -0.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   -0.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296   -0.5866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472    0.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643   -2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448   -0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485   -1.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    1.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    1.9528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    2.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063    1.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00234

> <DATABASE_NAME>
YMDB

> <SMILES>
NC(CC(=O)C1=CC=CC=C1NC=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)

> <INCHI_KEY>
BYHJHXPTQMMKCA-UHFFFAOYSA-N

> <FORMULA>
C11H12N2O4

> <MOLECULAR_WEIGHT>
236.224

> <EXACT_MASS>
236.079706882

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.063871931010954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
-1.8897022185097685

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.571277072537978

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6486962765013677

> <JCHEM_PKA_STRONGEST_BASIC>
8.964484139041431

> <JCHEM_POLAR_SURFACE_AREA>
109.49000000000001

> <JCHEM_REFRACTIVITY>
60.722300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-formylkynurenine

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00234

> <GENERIC_NAME>
N'-Formylkynurenine

> <SYNONYMS>
3-(N-formylanthraniloyl)-Alanine; alpha-amino-2-(formylamino)-gamma-oxo-Benzenebutanoate; alpha-amino-2-(formylamino)-gamma-oxo-Benzenebutanoic acid; Formylkynurenine; N-Formyl-L-kynurenine; N'-formyl-Kynurenine; N'-Formylkynurenine

$$$$