Mrv1652309042000352D          

 11 10  0  0  0  0            999 V2000
   -3.0132    1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    1.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132    2.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987    1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842    1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842    2.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987    2.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    0.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553    1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  1  3  2  0  0  0  0
  2  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00442

> <DATABASE_NAME>
YMDB

> <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_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.11437754513191

> <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>
2.7859380991428875

> <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

> <YMDB_ID>
YMDB00442

> <GENERIC_NAME>
2-Isopropylmaleic acid

> <SYNONYMS>
2-Isopropylmaleate; 2-isopropylmaleic acid; beta-Isopropylmaleate

$$$$