Mrv1572004251605322D          

 10  9  0  0  0  0            999 V2000
   -1.3480    1.1270    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
    0.3020   -0.3020    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
    0.6039    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008977

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O4/c1-2-6(3-7,4-8)5(9)10/h7-8H,2-4H2,1H3,(H,9,10)

> <INCHI_KEY>
JVYDLYGCSIHCMR-UHFFFAOYSA-N

> <FORMULA>
C6H12O4

> <MOLECULAR_WEIGHT>
148.158

> <EXACT_MASS>
148.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.579204102869689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-bis(hydroxymethyl)butanoic acid

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-0.5407829353333335

> <ALOGPS_LOGS>
0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.76936183557963

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.263036565022631

> <JCHEM_PKA_STRONGEST_BASIC>
-2.883666923624867

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
34.4965

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-bis(hydroxymethyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,2-Bis(hydroxymethyl)butyric acid

> <CAS>
10097-02-6

> <SYNONYMS>
2,2-bis(hydroxymethyl)butanoic acid

$$$$