Mrv1652311041919122D          

 10 10  0  0  0  0            999 V2000
 9999.978410000.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6931 9999.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.409210000.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1253 9999.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.409210000.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.590710000.2517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9233 9999.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1782 9998.9821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0032 9998.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2581 9999.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  9 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002271

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)CCC1=CNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2O2/c9-6(10)2-1-5-3-7-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)

> <INCHI_KEY>
ZCKYOWGFRHAZIQ-UHFFFAOYSA-N

> <FORMULA>
C6H8N2O2

> <MOLECULAR_WEIGHT>
140.1399

> <EXACT_MASS>
140.05857751

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.59353142060863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-1.0927005043754943

> <ALOGPS_LOGS>
-0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.975907586137506

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.035312219151665

> <JCHEM_PKA_STRONGEST_BASIC>
6.7653984265305445

> <JCHEM_POLAR_SURFACE_AREA>
65.98

> <JCHEM_REFRACTIVITY>
34.9529

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-imidazolepropionic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002271

> <GENERIC_NAME>
Imidazolepropionic acid

> <SYNONYMS>
1H-Imidazole-4-propanoate; 1H-Imidazole-4-propanoic acid; 3-(1H-Imidazol-4-yl)-propionate; 3-(1H-Imidazol-4-yl)-propionic acid; 3-(Imidazol-4-yl)propionate; 3-(Imidazol-4-yl)propionic acid; 5-Imidazolepropionate; 5-Imidazolepropionic acid; Deamino-histidine; Imidazolepropionate; Imidazolylpropionate; Imidazolylpropionic acid; URO

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