Mrv0541 02241203522D          

 10 10  0  0  0  0            999 V2000
   13.9475   -9.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2543   -8.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7068   -9.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0428   -9.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5340   -9.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7690   -9.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475  -10.5931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0428   -8.7514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2543   -9.8321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2932   -9.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040727

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(CC1=CNC=N1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)

> <INCHI_KEY>
VYOIELONWKIZJS-UHFFFAOYSA-N

> <FORMULA>
C6H9N3O

> <MOLECULAR_WEIGHT>
139.1552

> <EXACT_MASS>
139.074561925

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.971914244339397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(1H-imidazol-4-yl)propanal

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-1.1696478006666664

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.38640967681109

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.092428567532039

> <JCHEM_PKA_STRONGEST_BASIC>
7.508651860990346

> <JCHEM_POLAR_SURFACE_AREA>
71.77000000000001

> <JCHEM_REFRACTIVITY>
36.5679

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(1H-imidazol-4-yl)propanal

> <JCHEM_VEBER_RULE>
0

> <NAME>
Histidinal

> <CAS>
23784-15-8

$$$$