Mrv1652305271900092D          

  7  6  0  0  0  0            999 V2000
   24.3011  -10.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0142  -10.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1577  -10.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5867  -10.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7287  -10.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8721  -10.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4432  -10.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023372

> <DATABASE_NAME>
foodb

> <SMILES>
OCCNCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2

> <INCHI_KEY>
ZBCBWPMODOFKDW-UHFFFAOYSA-N

> <FORMULA>
C4H11NO2

> <MOLECULAR_WEIGHT>
105.1356

> <EXACT_MASS>
105.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.631840007441813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-hydroxyethyl)amino]ethan-1-ol

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-1.5730824956666665

> <ALOGPS_LOGS>
0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.903482663910026

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.300873044120795

> <JCHEM_PKA_STRONGEST_BASIC>
9.257814453689106

> <JCHEM_POLAR_SURFACE_AREA>
52.49

> <JCHEM_REFRACTIVITY>
27.278

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethanolamine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023372

> <GENERIC_NAME>
Diethanolamine

$$$$