Mrv0541 05041409062D          

  6  5  0  0  0  0            999 V2000
    1.2375    0.7145    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
    0.8250    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  2  2  0  0  0  0
M  CHG  2   3  -1   5  -1
M  END
> <DATABASE_ID>
CHEM007035

> <DATABASE_NAME>
chemdb

> <SMILES>
[O-]C(=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2

> <INCHI_KEY>
MUBZPKHOEPUJKR-UHFFFAOYSA-L

> <FORMULA>
C2O4

> <MOLECULAR_WEIGHT>
88.019

> <EXACT_MASS>
87.979658488

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.457797947298436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxalate

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.2637515693333333

> <ALOGPS_LOGS>
0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.11022297886122

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3639908147001307

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
36.11280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxalate

> <JCHEM_VEBER_RULE>
0

> <NAME>
OX BILE EXTRACT

> <CAS>
8008-63-7

> <SYNONYMS>
oxalate

$$$$