Mrv0541 02231219542D          

  9  9  0  0  0  0            999 V2000
   12.3278   -2.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5865   -5.2255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1739   -3.9559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4839   -3.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5865   -6.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484   -2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9990   -3.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9190   -4.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539   -4.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004181

> <DATABASE_NAME>
bmdb

> <SMILES>
CN1C=NC(CC=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3

> <INCHI_KEY>
GCQHUBANENYTLB-UHFFFAOYSA-N

> <FORMULA>
C6H8N2O

> <MOLECULAR_WEIGHT>
124.1405

> <EXACT_MASS>
124.063662888

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.788513676165564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1-methyl-1H-imidazol-4-yl)acetaldehyde

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-0.056565778666666795

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.329154944715288

> <JCHEM_PKA_STRONGEST_BASIC>
6.2757724035193005

> <JCHEM_POLAR_SURFACE_AREA>
34.89

> <JCHEM_REFRACTIVITY>
33.9197

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylimidazole acetaldehyde

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0004181

> <GENERIC_NAME>
Methylimidazole acetaldehyde

> <SYNONYMS>
1-Methylimidazole-4-acetaldehyde; Methylimidazoleacetaldehyde

$$$$