Mrv0541 02231219562D          

  6  6  0  0  0  0            999 V2000
   20.8327  -11.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3807  -11.8747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9682  -10.6052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7932  -10.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0481  -11.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7133  -11.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004363

> <DATABASE_NAME>
bmdb

> <SMILES>
O=C1CN=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6)

> <INCHI_KEY>
CAAMSDWKXXPUJR-UHFFFAOYSA-N

> <FORMULA>
C3H4N2O

> <MOLECULAR_WEIGHT>
84.0767

> <EXACT_MASS>
84.03236276

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.336750358876188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydro-1H-imidazol-5-one

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-1.1527121286666664

> <ALOGPS_LOGS>
-0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.31757351588761

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.394171039548826

> <JCHEM_PKA_STRONGEST_BASIC>
5.1212465449545

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
19.936

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imidazol-4-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004363

> <GENERIC_NAME>
Imidazolone

> <SYNONYMS>
4-Imidazolone

$$$$