Mrv0541 02231216162D          

  6  5  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 N   0  3  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  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
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB02541

> <DATABASE_NAME>
drugbank

> <SMILES>
[NH3+]CCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2/p+1

> <INCHI_KEY>
BLFRQYKZFKYQLO-UHFFFAOYSA-O

> <FORMULA>
C4H12NO

> <MOLECULAR_WEIGHT>
90.1442

> <EXACT_MASS>
90.091889011

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9987512161021208

> <JCHEM_AVERAGE_POLARIZABILITY>
10.956091684381857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxybutan-1-aminium

> <ALOGPS_LOGP>
-2.50

> <JCHEM_LOGP>
-0.7382384673333333

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.972588812776802

> <JCHEM_PKA_STRONGEST_BASIC>
9.902969877491842

> <JCHEM_POLAR_SURFACE_AREA>
47.870000000000005

> <JCHEM_REFRACTIVITY>
37.0139

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02541

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00214

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Hydroxybutan-1-Aminium

$$$$