Isocitric acid.mol
  Mrv0541 02231218222D          

 13 12  0  0  0  0            999 V2000
   -1.4438   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000604

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)

> <INCHI_KEY>
ODBLHEXUDAPZAU-UHFFFAOYSA-N

> <FORMULA>
C6H8O7

> <MOLECULAR_WEIGHT>
192.1235

> <EXACT_MASS>
192.02700261

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
15.55020163538148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-1.4463282496666667

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.676758742531203

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.068323851495592

> <JCHEM_PKA_STRONGEST_BASIC>
-4.021353286822632

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
35.7161

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isocitric acid

> <JCHEM_VEBER_RULE>
0

$$$$
