
  Mrv0541 02231220402D          

 14 13  0  0  0  0            999 V2000
   14.2316  -12.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875  -13.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2152  -13.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0730  -14.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9296  -14.9092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0730  -11.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875  -12.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3585  -13.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6440  -13.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3585  -12.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0566  -14.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0730  -13.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9296  -14.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0730  -12.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000674

> <DATABASE_NAME>
M2MDB

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

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

> <INCHI_KEY>
HHKPKXCSHMJWCF-UHFFFAOYSA-N

> <FORMULA>
C7H10O7

> <MOLECULAR_WEIGHT>
206.1501

> <EXACT_MASS>
206.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
17.369726498071245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-1.0135623636666664

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.805179537739238

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1668703375685876

> <JCHEM_PKA_STRONGEST_BASIC>
-4.066922204255973

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
40.42940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-methylisocitric acid

> <JCHEM_VEBER_RULE>
0

$$$$
