Mrv0541 02241215472D          

 18 18  0  0  0  0            999 V2000
   -2.0233    0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    0.0852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233   -0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385    1.3232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3080    1.3232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -1.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249   -0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -1.3232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249   -0.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207   -1.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346   -0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346   -0.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -0.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207    1.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    0.3260    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  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029848

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(CCC(=O)NC1=CC(=O)C(=O)C=C1)C(O)=O

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

> <INCHI_KEY>
PIJUAYKLMIQQRF-UHFFFAOYSA-N

> <FORMULA>
C11H12N2O5

> <MOLECULAR_WEIGHT>
252.2234

> <EXACT_MASS>
252.074621504

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
23.041851138151266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(3,4-dioxocyclohexa-1,5-dien-1-yl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-3.1313071377922808

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.574256729507923

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9894035110576938

> <JCHEM_PKA_STRONGEST_BASIC>
8.912073114180355

> <JCHEM_POLAR_SURFACE_AREA>
126.56

> <JCHEM_REFRACTIVITY>
62.81660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[(3,4-dioxocyclohexa-1,5-dien-1-yl)carbamoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine

> <CAS>
30382-25-3

$$$$