Mrv0541 02231218292D          

 14 13  0  0  0  0            999 V2000
    8.8380   -4.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9005   -5.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2505   -5.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130   -6.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8380   -6.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0755   -4.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0755   -5.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9005   -7.0549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1379   -6.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0130   -6.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2505   -7.0549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7900   -4.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3610   -4.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0755   -6.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021997

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)

> <INCHI_KEY>
YNOXCRMFGMSKIJ-UHFFFAOYSA-N

> <FORMULA>
C7H10O7

> <MOLECULAR_WEIGHT>
206.1501

> <EXACT_MASS>
206.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
17.21399595260961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-1-methylpropane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-0.7797011736666666

> <ALOGPS_LOGS>
-0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.7852796669207125

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.18324322639043

> <JCHEM_PKA_STRONGEST_BASIC>
-4.260390633991254

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
40.19840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylcitric acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021997

> <GENERIC_NAME>
2-Methylcitric acid

$$$$