Mrv1572004251606362D          

  9  7  0  0  0  0            999 V2000
    0.2062   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545   -0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795   -0.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420   -0.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    0.5716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009754

> <DATABASE_NAME>
chemdb

> <SMILES>
NCCO.OC(=O)CS

> <INCHI_IDENTIFIER>
InChI=1S/C2H7NO.C2H4O2S/c3-1-2-4;3-2(4)1-5/h4H,1-3H2;5H,1H2,(H,3,4)

> <INCHI_KEY>
XTJCJAPNPGGFED-UHFFFAOYSA-N

> <FORMULA>
C4H11NO3S

> <MOLECULAR_WEIGHT>
153.2

> <EXACT_MASS>
153.045964392

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
8.1727446372321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoethan-1-ol; 2-sulfanylacetic acid

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
0.0032197070000000334

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.863753862598454

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.200115814573545

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
20.4729

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanolamine; thioglycolic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
Acetic acid, mercapto-, compd. with 2-aminoethanol (1:1)

> <CAS>
126-97-6

$$$$