Mrv0541 05061305072D          

  7  7  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024301

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1C=CC(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-3,6H,(H,5,7)

> <INCHI_KEY>
CIGXGWDUXOBPIO-UHFFFAOYSA-N

> <FORMULA>
C4H5NO2

> <MOLECULAR_WEIGHT>
99.088

> <EXACT_MASS>
99.032028409

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.976588691088505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2H-pyrrole-2,5-diol

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
0.029501836666666666

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.94742109339468

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.441501785603054

> <JCHEM_PKA_STRONGEST_BASIC>
0.09489765081903079

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
24.748799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2H-pyrrole-2,5-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(R)-Dihydromaleimide

> <CAS>
87710-47-2

$$$$