Mrv1652306031609212D          

  8  7  0  0  1  0            999 V2000
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  4  7  1  1  0  0  0
  4  8  1  1  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
CHEM045501

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](O)(CO)C[NH2+]C

> <INCHI_IDENTIFIER>
InChI=1S/C4H11NO2/c1-5-2-4(7)3-6/h4-7H,2-3H2,1H3/p+1/t4-/m0/s1

> <INCHI_KEY>
WOMTYMDHLQTCHY-BYPYZUCNSA-O

> <FORMULA>
C4H12NO2

> <MOLECULAR_WEIGHT>
106.144

> <EXACT_MASS>
106.086255051

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
11.654809436703703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropyl](methyl)azanium

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-1.5133154256666668

> <ALOGPS_LOGS>
0.08

> <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>
57.07000000000001

> <JCHEM_REFRACTIVITY>
38.363099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-2,3-dihydroxypropyl](methyl)azanium

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
40137-22-2

$$$$