Mrv1652305062021432D          

  7  6  0  0  0  0            999 V2000
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109713

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3

> <INCHI_KEY>
UXFQFBNBSPQBJW-UHFFFAOYSA-N

> <FORMULA>
C4H11NO2

> <MOLECULAR_WEIGHT>
105.1356

> <EXACT_MASS>
105.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.14135019200501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-2-methylpropane-1,3-diol

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-1.6653191509999998

> <ALOGPS_LOGS>
0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.119059066226804

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.420516307904318

> <JCHEM_PKA_STRONGEST_BASIC>
9.478188116499958

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
26.811799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.72e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
AMPD

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109713

> <GENERIC_NAME>
2-Amino-2-methyl-1,3-propanediol

$$$$