Mrv1572004221603522D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    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
   -0.3297   -0.8227    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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017348

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=NN(CO)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N2O/c1-5-3-6(2)8(4-9)7-5/h3,9H,4H2,1-2H3

> <INCHI_KEY>
OBENDWOJIFFDLZ-UHFFFAOYSA-N

> <FORMULA>
C6H10N2O

> <MOLECULAR_WEIGHT>
126.159

> <EXACT_MASS>
126.07931295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.84962076826018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,5-dimethyl-1H-pyrazol-1-yl)methanol

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.15203629600000002

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.168946983742792

> <JCHEM_PKA_STRONGEST_BASIC>
3.5860906591023882

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
45.8044

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,5-dimethylpyrazol-1-yl)methanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
(3,5-Dimethyl-1H-pyrazol-1-yl)methanol

> <CAS>
85264-33-1

$$$$