Mrv1572004221605252D          

  8  7  0  0  1  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    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
    0.8250    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    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
    1.6500   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  5  7  1  6  0  0  0
  5  8  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM019086

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](C)(O)CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C5H13NO/c1-5(7)4-6(2)3/h5,7H,4H2,1-3H3/t5-/m0/s1

> <INCHI_KEY>
NCXUNZWLEYGQAH-YFKPBYRVSA-N

> <FORMULA>
C5H13NO

> <MOLECULAR_WEIGHT>
103.165

> <EXACT_MASS>
103.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.287537753583315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(dimethylamino)propan-2-ol

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-0.08335752166666688

> <ALOGPS_LOGS>
1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.28881993525781

> <JCHEM_PKA_STRONGEST_BASIC>
9.230085272924791

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
30.699199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(dimethylamino)propan-2-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
(S)-(+)-1-Dimethylamino-2-propanol

> <CAS>
53636-17-2

$$$$