Mrv1652305062021422D          

  7  6  0  0  1  0            999 V2000
    3.5220   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109705

> <DATABASE_NAME>
bmdb

> <SMILES>
CNCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C4H11NO2/c1-5-2-4(7)3-6/h4-7H,2-3H2,1H3

> <INCHI_KEY>
WOMTYMDHLQTCHY-UHFFFAOYSA-N

> <FORMULA>
C4H11NO2

> <MOLECULAR_WEIGHT>
105.137

> <EXACT_MASS>
105.078978598

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.429652983441914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(methylamino)propane-1,2-diol

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-1.5133154256666668

> <ALOGPS_LOGS>
0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.662115898016179

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.00524946387834

> <JCHEM_PKA_STRONGEST_BASIC>
9.399084812960897

> <JCHEM_POLAR_SURFACE_AREA>
52.49

> <JCHEM_REFRACTIVITY>
26.9482

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.51e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(methylamino)propane-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109705

> <GENERIC_NAME>
3-Methylamino-1,2-propanediol

$$$$