
  Mrv0541 02231220382D          

 13 12  0  0  0  0            999 V2000
   16.1042   -5.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8188   -7.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9622   -3.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8188   -3.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1042   -5.9028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5332   -3.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5332   -5.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5332   -5.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2478   -4.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9622   -5.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8188   -4.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8188   -6.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2478   -3.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000668

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b4-3-

> <INCHI_KEY>
NUZLRKBHOBPTQV-ARJAWSKDSA-N

> <FORMULA>
C7H8O6

> <MOLECULAR_WEIGHT>
188.1348

> <EXACT_MASS>
188.032087988

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
15.548107198906383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z)-1-methylprop-1-ene-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-0.12548645266666678

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.8670232852737367

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2458676878407497

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999998

> <JCHEM_REFRACTIVITY>
39.58760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-methylaconitate

> <JCHEM_VEBER_RULE>
0

$$$$
