122
  Mrv1652309032023522D          

  7  6  0  0  0  0            999 V2000
    4.5080    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
FDB000710

> <DATABASE_NAME>
foodb

> <SMILES>
C[N+](C)(C)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1

> <INCHI_KEY>
OEYIOHPDSNJKLS-UHFFFAOYSA-N

> <FORMULA>
C5H14NO

> <MOLECULAR_WEIGHT>
104.1708

> <EXACT_MASS>
104.107539075

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
12.56561305801337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxyethyl)trimethylazanium

> <ALOGPS_LOGP>
-3.59

> <JCHEM_LOGP>
-4.662269162805079

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.968714076810006

> <JCHEM_PKA_STRONGEST_BASIC>
-3.249884462803304

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.194

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
choline

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000710

> <GENERIC_NAME>
Choline

$$$$