Mrv0541 02251208202D          

 10  9  0  0  0  0            999 V2000
    5.6856   -9.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5106   -9.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231  -10.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7481  -10.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1606  -10.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9856  -10.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731   -8.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731  -10.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3981  -11.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3981  -10.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  2  0  0  0  0
  9  6  1  0  0  0  0
 10  6  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041174

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,7,8)(H,9,10)/b3-1+

> <INCHI_KEY>
HSBSUGYTMJWPAX-HNQUOIGGSA-N

> <FORMULA>
C6H8O4

> <MOLECULAR_WEIGHT>
144.1253

> <EXACT_MASS>
144.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.600472093603482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
0.4884778523333334

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.687668865642289

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.894061525529973

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
33.832300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-β-hydromuconic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
trans-2-Hexenedioic acid

$$$$