Mrv0541 02231217092D          

  8  7  0  0  0  0            999 V2000
    1.6500    1.4289    0.0000 N   0  3  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
    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   1   1
M  END
> <DATABASE_ID>
DB03754

> <DATABASE_NAME>
drugbank

> <SMILES>
[NH3+]C(CO)(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1

> <INCHI_KEY>
InChIKey=LENZDBCJOHFCAS-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.366587132574347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
122.081718255

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C4H12NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-2.7122291176666664

> <ALOGPS_LOGS>
0.37

> <JCHEM_MASS>
122.143

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.735411337524837

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.16415600582405

> <JCHEM_PKA_STRONGEST_BASIC>
8.953961646231539

> <JCHEM_POLAR_SURFACE_AREA>
88.33000000000001

> <JCHEM_REFRACTIVITY>
39.6483

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
htris

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03754

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tris(Hydroxymethyl)Aminomethane

$$$$