Mrv1652309032023512D          

  7  6  0  0  0  0            999 V2000
    2.0480    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    1.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    0.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955    1.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000021

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)

> <INCHI_KEY>
WDJHALXBUFZDSR-UHFFFAOYSA-N

> <FORMULA>
C4H6O3

> <MOLECULAR_WEIGHT>
102.0886

> <EXACT_MASS>
102.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.179267520270244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxobutanoic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.0014917456666668494

> <ALOGPS_LOGS>
0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.223356862546826

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.024917062647246

> <JCHEM_PKA_STRONGEST_BASIC>
-7.473176600242656

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
22.5389

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetoacetic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB00060

> <GENERIC_NAME>
Acetoacetic acid

$$$$