Mrv1652308201917592D          

  9  8  0  0  0  0            999 V2000
    2.2539    0.8250    0.0000 C   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
    1.1270    1.1270    0.0000 C   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
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012457

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CO)(CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O4/c1-5(2-6,3-7)4(8)9/h6-7H,2-3H2,1H3,(H,8,9)

> <INCHI_KEY>
PTBDIHRZYDMNKB-UHFFFAOYSA-N

> <FORMULA>
C5H10O4

> <MOLECULAR_WEIGHT>
134.131

> <EXACT_MASS>
134.057908802

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.689525287773321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-0.9853516003333334

> <ALOGPS_LOGS>
0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.777415292038203

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.133755585641056

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8801105682573507

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
29.8955

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.56e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Propanoic acid, 3-hydroxy-2-(hydroxymethyl)-2-me

> <CAS>
4767-03-7

> <SYNONYMS>
2,2-bis(hydroxymethyl)propionic acid; 3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid

$$$$