Mrv0541 02231217012D          

  8  7  0  0  0  0            999 V2000
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    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
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 O   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
    0.0000    0.0000    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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB03570

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H12NO3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3/q+1

> <INCHI_KEY>
DRDCQJADRSJFFD-UHFFFAOYSA-N

> <FORMULA>
C4H12NO3

> <MOLECULAR_WEIGHT>
122.143

> <EXACT_MASS>
122.081718255

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999751262270364

> <JCHEM_AVERAGE_POLARIZABILITY>
12.41495984638713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(hydroxymethyl)(methyl)azanium

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-5.712170359805079

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.370299534011798

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.839708085577337

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9724188465540915

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
39.20709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03570

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00030

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tris-Hydroxymethyl-Methyl-Ammonium

$$$$