
  Mrv0541 02231219442D          

 10 10  0  0  1  0            999 V2000
   27.0963  -11.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4394  -12.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5894  -13.1477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1769  -11.8781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6547  -12.3656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.4832  -11.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0416  -12.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2569  -12.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9220  -12.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0020  -11.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  5  2  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB03431

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@H](CO)CC1=CN=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1

> <INCHI_KEY>
ZQISRDCJNBUVMM-YFKPBYRVSA-N

> <FORMULA>
C6H11N3O

> <MOLECULAR_WEIGHT>
141.171

> <EXACT_MASS>
141.090211989

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.739769318197336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1H-imidazol-5-yl)propan-1-ol

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-1.6698298503333333

> <ALOGPS_LOGS>
-0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.128179925243142

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.445305409985384

> <JCHEM_PKA_STRONGEST_BASIC>
9.405190517544417

> <JCHEM_POLAR_SURFACE_AREA>
74.93

> <JCHEM_REFRACTIVITY>
38.1916

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
HSO

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB03431

> <GENERIC_NAME>
L-Histidinol

> <SYNONYMS>
(S)-beta-Amino-1H-imidazole-4-propanol; Histidinol; HSO; Imidazole C-4(5) deriv. 4

$$$$
