Mrv0541 02231219272D          

 10  9  0  0  0  0            999 V2000
   24.9818  -13.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6953  -13.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2675  -12.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4097  -12.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5530  -13.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1242  -14.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2675  -12.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4097  -12.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1242  -13.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8386  -12.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022936

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+

> <INCHI_KEY>
JKGHDBJDBRBRNA-DUXPYHPUSA-N

> <FORMULA>
C6H8O4

> <MOLECULAR_WEIGHT>
144.1253

> <EXACT_MASS>
144.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.133648001496638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-methylpent-2-enedioic acid

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.43945967666666647

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.63141875737817

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.83570068851202

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
33.5884

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2E-methyl-glutaconic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022936

> <GENERIC_NAME>
(E)-2-Methylglutaconic acid

$$$$