Mrv0541 02231219482D          

  8  8  0  0  0  0            999 V2000
   24.7207   -9.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7183  -10.9308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3058   -9.6612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1395  -10.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8070  -10.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3858  -10.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0509  -10.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1309   -9.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003905

> <DATABASE_NAME>
bmdb

> <SMILES>
O=CCC1=CN=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2O/c8-2-1-5-3-6-4-7-5/h2-4H,1H2,(H,6,7)

> <INCHI_KEY>
MQSRGWNVEZRLDK-UHFFFAOYSA-N

> <FORMULA>
C5H6N2O

> <MOLECULAR_WEIGHT>
110.1139

> <EXACT_MASS>
110.048012824

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.58134073700403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1H-imidazol-5-yl)acetaldehyde

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-0.7460910463333335

> <ALOGPS_LOGS>
0.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.174170924267564

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.789506665065463

> <JCHEM_PKA_STRONGEST_BASIC>
6.693379461750652

> <JCHEM_POLAR_SURFACE_AREA>
45.75

> <JCHEM_REFRACTIVITY>
29.272499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-imidazole-5-acetaldehyde

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003905

> <GENERIC_NAME>
Imidazole-4-acetaldehyde

> <SYNONYMS>
1H-Imidazole-4-acetaldehyde; 1H-Imidazole-5-acetaldehyde; 4-Imidazolylacetaldehyde; Imidazole acetaldehyde; Imidazole-4(or 5)-acetaldehyde

$$$$