Mrv1652305062021412D          

  7  6  0  0  1  0            999 V2000
    4.5394    0.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962   -0.7477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    0.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106    0.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322    0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    1.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    0.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109694

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)C(N)CO

> <INCHI_IDENTIFIER>
InChI=1S/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3

> <INCHI_KEY>
NWYYWIJOWOLJNR-UHFFFAOYSA-N

> <FORMULA>
C5H13NO

> <MOLECULAR_WEIGHT>
103.165

> <EXACT_MASS>
103.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.202610732824695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-methylbutan-1-ol

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-0.011490631333333251

> <ALOGPS_LOGS>
0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.119863597980967

> <JCHEM_PKA_STRONGEST_BASIC>
9.899776815766906

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
29.625499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-methyl-1-butanol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109694

> <GENERIC_NAME>
2-Amino-3-methyl-1-butanol

$$$$