Mrv1652306031605572D          

 10 10  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  9  1  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042547

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=C(N)N(CCO)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N4O/c6-4-3-8-9(1-2-10)5(4)7/h3,10H,1-2,6-7H2

> <INCHI_KEY>
KDBUTNSQYYLYOY-UHFFFAOYSA-N

> <FORMULA>
C5H10N4O

> <MOLECULAR_WEIGHT>
142.162

> <EXACT_MASS>
142.085460958

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.292408327885257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4,5-diamino-1H-pyrazol-1-yl)ethan-1-ol

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-1.8575570376666664

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.397987330948443

> <JCHEM_PKA_STRONGEST_BASIC>
5.192322276190991

> <JCHEM_POLAR_SURFACE_AREA>
90.09000000000002

> <JCHEM_REFRACTIVITY>
49.9078

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4,5-diaminopyrazol-1-yl)ethanol

> <JCHEM_VEBER_RULE>
0

> <NAME>
4,5-Diamino-1(2-hydroxy)ethyl pyrazole

> <CAS>
155601-17-5

$$$$