Mrv1652306071803342D          

  8  7  0  0  1  0            999 V2000
    1.5836    0.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692   -0.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100    0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672    0.8038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    0.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    0.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -0.6252    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011415

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(CO)(CO)CO

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

> <INCHI_KEY>
LENZDBCJOHFCAS-UHFFFAOYSA-N

> <FORMULA>
C4H11NO3

> <MOLECULAR_WEIGHT>
121.135

> <EXACT_MASS>
121.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.020503151983146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-2-(hydroxymethyl)propane-1,3-diol

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-2.7122291176666664

> <ALOGPS_LOGS>
0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.735411337524845

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.16415600582405

> <JCHEM_PKA_STRONGEST_BASIC>
8.953961646231539

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
28.3555

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.95e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris buffer

> <JCHEM_VEBER_RULE>
0

> <NAME>
8-Oxa-3,5-dithia-4-stannatetradecanoic acid, 4-butyl-10-ethyl-4-[[2-[(2-ethylhexyl)oxy]-2-oxoethyl]thio]-7-oxo-, 2-ethylhexyl ester

> <CAS>
26864-37-9

> <SYNONYMS>
Monobutyltin tris (2-ethylhexylmercaptoacetate)

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