Mrv1533007301516532D          

 11 10  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  3  1  0  0  0  0
 11  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025528

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(C(O)=O)=C(/OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O5/c1-10-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+

> <INCHI_KEY>
AHJCDQGRYVBQQZ-NSCUHMNNSA-N

> <FORMULA>
C5H6O5

> <MOLECULAR_WEIGHT>
146.098

> <EXACT_MASS>
146.021523293

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.020593694653954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-0.44674462333333353

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.8741490769988545

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.369050126418661

> <JCHEM_PKA_STRONGEST_BASIC>
2.064833941293788

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
31.3256

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-methoxybut-2-enedioic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methoxymalic acid

$$$$