ChEBI
  Mrv0541 02241222362D          

 13 12  0  0  0  0            999 V2000
    5.8163   -3.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5295   -3.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -3.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -2.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9809   -2.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8163   -2.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030   -3.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9682   -1.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7195   -2.6726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9559   -3.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9559   -4.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6691   -3.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3989   -3.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
 10  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  5  1  0  0  0  0
  8  5  2  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00776

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/b4-2+

> <INCHI_KEY>
BRYKYSQCLNCYQW-DUXPYHPUSA-N

> <FORMULA>
C7H8O6

> <MOLECULAR_WEIGHT>
188.1348

> <EXACT_MASS>
188.032087988

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.307944304698253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(methoxycarbonyl)pent-2-enedioic acid

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-0.1418095526666667

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9323490324113575

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.006949353425346

> <JCHEM_PKA_STRONGEST_BASIC>
-6.913625151213809

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999999

> <JCHEM_REFRACTIVITY>
39.9996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(methoxycarbonyl)pent-2-enedioic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00776

> <GENERIC_NAME>
(2E)-3-(methoxycarbonyl)pent-2-enedioic acid

> <SYNONYMS>
(2E)-3-(methoxycarbonyl)pent-2-enedioic acid; (E)-3-(Methoxycarbonyl)pent-2-enedioate

$$$$