Mrv1652307191923512D          

  5  4  0  0  0  0            999 V2000
    8.0333  -11.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4622  -11.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7477  -10.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1767  -10.7722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7477   -9.9472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012136

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(O)CN

> <INCHI_IDENTIFIER>
InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3

> <INCHI_KEY>
HXKKHQJGJAFBHI-UHFFFAOYSA-N

> <FORMULA>
C3H9NO

> <MOLECULAR_WEIGHT>
75.1097

> <EXACT_MASS>
75.068413915

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
8.453026522937632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-aminopropan-2-ol

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-0.8989858526666668

> <ALOGPS_LOGS>
1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.304407312926593

> <JCHEM_PKA_STRONGEST_BASIC>
9.599757264176668

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
20.6299

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.46e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-amino-2-propanol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012136

> <GENERIC_NAME>
1-Amino-propan-2-ol

$$$$