Mrv0541 05161317512D          

  7  6  0  0  0  0            999 V2000
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  1  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  3  0  0  0  0
  5  7  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM041733

> <DATABASE_NAME>
chemdb

> <SMILES>
CC[C@@](C)(O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m1/s1

> <INCHI_KEY>
VMEHOTODTPXCKT-RXMQYKEDSA-N

> <FORMULA>
C5H9NO

> <MOLECULAR_WEIGHT>
99.1311

> <EXACT_MASS>
99.068413915

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.676688410318057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-2-methylbutanenitrile

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
0.5414076296666668

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.478090766189553

> <JCHEM_PKA_STRONGEST_BASIC>
-3.90188309886869

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
27.0564

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-butan-2-one cyanohydrin

> <JCHEM_VEBER_RULE>
0

> <NAME>
(2R)-2-hydroxy-2-methylbutanenitrile

$$$$