Mrv0541 02241216092D          

 18 18  0  0  0  0            999 V2000
   -2.1425   -1.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -0.4132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -2.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.8243    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  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032834

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO6/c13-8-4-2-1-3-6(8)10(16)12-7(11(17)18)5-9(14)15/h1-4,7,13H,5H2,(H,12,16)(H,14,15)(H,17,18)

> <INCHI_KEY>
JMJWCANHASMNST-UHFFFAOYSA-N

> <FORMULA>
C11H11NO6

> <MOLECULAR_WEIGHT>
253.2081

> <EXACT_MASS>
253.058637089

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
23.197212409969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-hydroxyphenyl)formamido]butanedioic acid

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.7989324950000003

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.006988426882587

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.136860285992804

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8673942302034363

> <JCHEM_POLAR_SURFACE_AREA>
123.92999999999999

> <JCHEM_REFRACTIVITY>
58.62790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-hydroxyphenyl)formamido]butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-Salicyloylaspartic acid

> <CAS>
56145-94-9

$$$$