
  Mrv0541 02241203522D          

 11 10  0  0  0  0            999 V2000
   12.6422  -13.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6422  -13.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9277  -12.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9277  -14.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2132  -13.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2132  -13.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4988  -14.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3567  -12.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9276  -15.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2132  -15.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6421  -15.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000832

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3-

> <INCHI_KEY>
NJMGRJLQRLFQQX-HYXAFXHYSA-N

> <FORMULA>
C7H10O4

> <MOLECULAR_WEIGHT>
158.1519

> <EXACT_MASS>
158.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.114377545131958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-(propan-2-yl)but-2-enedioic acid

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.0862239193333334

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.0612073811121805

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7859380991428835

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
38.113699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropylmaleic acid

> <JCHEM_VEBER_RULE>
0

$$$$
