
  Mrv0541 02231219512D          

 13 12  0  0  0  0            999 V2000
   22.7418  -10.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4563  -12.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3143   -9.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4563   -9.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7418  -11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5997  -11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8853   -9.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1708  -10.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1708  -11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4563   -9.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4563  -11.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5997  -10.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8853   -9.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000548

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)

> <INCHI_KEY>
UFSCUAXLTRFIDC-UHFFFAOYSA-N

> <FORMULA>
C6H6O7

> <MOLECULAR_WEIGHT>
190.1076

> <EXACT_MASS>
190.011352546

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
14.948859457050037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-oxopropane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.37458442233333333

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4363481700589906

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.377884943609863

> <JCHEM_PKA_STRONGEST_BASIC>
-9.959494974326967

> <JCHEM_POLAR_SURFACE_AREA>
128.96999999999997

> <JCHEM_REFRACTIVITY>
35.1747

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxalosuccinate

> <JCHEM_VEBER_RULE>
0

$$$$
