Mrv1652306031609112D          

 10 11  0  0  0  0            999 V2000
   -0.4849   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045377

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=NC(=O)C2CCCC12

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO2/c9-6-4-2-1-3-5(4)7(10)8-6/h4-5H,1-3H2,(H,8,9,10)

> <INCHI_KEY>
QCWDCTDYSDJKTP-UHFFFAOYSA-N

> <FORMULA>
C7H9NO2

> <MOLECULAR_WEIGHT>
139.154

> <EXACT_MASS>
139.063328534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.616497214315652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-1H,3aH,4H,5H,6H,6aH-cyclopenta[c]pyrrol-1-one

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
0.44084456233333336

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.557761141377689

> <JCHEM_PKA_STRONGEST_BASIC>
-3.801211024265332

> <JCHEM_POLAR_SURFACE_AREA>
49.660000000000004

> <JCHEM_REFRACTIVITY>
34.550900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3aH,4H,5H,6H,6aH-cyclopenta[c]pyrrol-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
tetrahydrocyclopenta[c]pyrrole-1,3(2H,3aH)-dione

> <CAS>
5763-44-0

$$$$