Mrv1652305271900062D          

 10  9  0  0  0  0            999 V2000
 9993.2135 9993.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9277 9993.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7546 9993.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4682 9993.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1837 9993.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4682 9992.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.3880 9993.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.6733 9993.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.9586 9993.3504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.6733 9994.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006331

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2-

> <INCHI_KEY>
TXXHDPDFNKHHGW-CCAGOZQPSA-N

> <FORMULA>
C6H6O4

> <MOLECULAR_WEIGHT>
142.1094

> <EXACT_MASS>
142.02660868

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.537125034306658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4Z)-hexa-2,4-dienedioic acid

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.486301342

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.654855678562283

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.87177055186766

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
34.925599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
muconic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006331

> <GENERIC_NAME>
cis,cis-Muconic acid

> <SYNONYMS>
(Z,Z)-2,4-hexadienedioate; (Z,Z)-2,4-hexadienedioic acid; 2,4-Hexadienedioate; 2,4-Hexadienedioic acid; cis,cis-2,4-Hexadienedioate; cis,cis-2,4-Hexadienedioic acid; Cis,cis-hexadienedioate; Cis,cis-hexadienedioic acid; Cis,cis-muconate

$$$$