Mrv0541 05061305502D          

 14 13  0  0  0  0            999 V2000
    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    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
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  2  0  0  0  0
  9  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025195

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H7FO7/c7-3(4(10)11)6(14,5(12)13)1-2(8)9/h3,14H,1H2,(H,8,9)(H,10,11)(H,12,13)

> <INCHI_KEY>
DGXLYHAWEBCTRU-UHFFFAOYSA-N

> <FORMULA>
C6H7FO7

> <MOLECULAR_WEIGHT>
210.114

> <EXACT_MASS>
210.017580783

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
15.417386154216462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-1.1467541386666666

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.475927676192738

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9825506399723163

> <JCHEM_PKA_STRONGEST_BASIC>
-4.695168462388584

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
35.27

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluorocitric acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fluorocitric acid

> <CAS>
357-89-1

$$$$