
  Mrv0541 02231218582D          

  7  6  0  0  0  0            999 V2000
    0.1025   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287   -0.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    1.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   -0.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003516

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)

> <INCHI_KEY>
VOKUMXABRRXHAR-UHFFFAOYSA-N

> <FORMULA>
C4H6O3

> <MOLECULAR_WEIGHT>
102.0886

> <EXACT_MASS>
102.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.154549517532566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-oxopropanoic acid

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
0.05325275766666666

> <ALOGPS_LOGS>
0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.24521673888885

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.983843966096281

> <JCHEM_PKA_STRONGEST_BASIC>
-7.233962384073211

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
22.636900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylmalonate semialdehyde

> <JCHEM_VEBER_RULE>
0

$$$$
