Mrv0541 02241216182D          

 12 13  0  0  0  0            999 V2000
   -1.3476    0.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332   -0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    0.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   -0.0991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645    0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205    1.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -1.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    1.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028849

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1C=CCC2C1C(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO3/c10-5-3-1-2-4-6(5)8(12)9-7(4)11/h1,3-6,10H,2H2,(H,9,11,12)

> <INCHI_KEY>
MLJWDNXRMUBJJU-UHFFFAOYSA-N

> <FORMULA>
C8H9NO3

> <MOLECULAR_WEIGHT>
167.162

> <EXACT_MASS>
167.058243159

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.550409560960048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.9189128406666666

> <ALOGPS_LOGS>
0.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.456902102243681

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.09099666264813

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0881057855881995

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
41.3083

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3a,4,7,7a-tetrahydro-2H-isoindole-1,3-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
3alpha,4,7,7alpha-Tetrahydro-4-hydroxy-1H-isoindole-1,3(2H)-dione

$$$$