Mrv1652306031608092D          

  8  7  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
    0.1105    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  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044387

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O3/c1-5(2-6,3-7)4-8/h2,7-8H,3-4H2,1H3

> <INCHI_KEY>
CBIFNLUPCWCNQT-UHFFFAOYSA-N

> <FORMULA>
C5H10O3

> <MOLECULAR_WEIGHT>
118.132

> <EXACT_MASS>
118.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.788530435801123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-(hydroxymethyl)-2-methylpropanal

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-1.1439678526666666

> <ALOGPS_LOGS>
0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.298336605166163

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.602012971219693

> <JCHEM_PKA_STRONGEST_BASIC>
-2.841209006285079

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
28.9701

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-(hydroxymethyl)-2-methylpropanal

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-hydroxy-2-(hydroxymethyl)-2-methylpropionaldehyde

> <CAS>
18516-18-2

$$$$