Mrv1652306031609012D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    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  0  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
    0.8250    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
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013044

> <DATABASE_NAME>
chemdb

> <SMILES>
NCC(O)CN

> <INCHI_IDENTIFIER>
InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2

> <INCHI_KEY>
UYBWIEGTWASWSR-UHFFFAOYSA-N

> <FORMULA>
C3H10N2O

> <MOLECULAR_WEIGHT>
90.126

> <EXACT_MASS>
90.07931295

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
9.781967455894998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-diaminopropan-2-ol

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-2.0527776159999997

> <ALOGPS_LOGS>
0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.549956564038862

> <JCHEM_PKA_STRONGEST_BASIC>
9.553462735250926

> <JCHEM_POLAR_SURFACE_AREA>
72.27

> <JCHEM_REFRACTIVITY>
23.8311

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.88e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-diaminopropan-2-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,3-Diaminopropan-2-ol

> <CAS>
616-29-5

$$$$