Mrv0541 02231219202D          

 10  9  0  0  0  0            999 V2000
   25.7833   -5.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3543   -4.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0688   -3.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4978   -3.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9268   -4.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2121   -5.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7833   -4.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4978   -4.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0688   -4.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2121   -4.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002050

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5,7-8H,(H,9,10)

> <INCHI_KEY>
KAPRQAPANAEVOD-UHFFFAOYSA-N

> <FORMULA>
C4H4O6

> <MOLECULAR_WEIGHT>
148.071

> <EXACT_MASS>
148.00078786

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
10.974930661109335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,4-trihydroxy-2-oxobut-3-enoic acid

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-0.008821624666666639

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.0340720442942204

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.012753692787183

> <JCHEM_PKA_STRONGEST_BASIC>
-5.210875591973815

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
37.861000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydroxy-fumaric acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002050

> <GENERIC_NAME>
Dihydroxyfumaric acid

> <SYNONYMS>
(2-)dihydroxyfumarate; (2E)-2,3-dihydroxybut-2-enedioate; (2E)-2,3-dihydroxybut-2-enedioic acid; 3,4,4-trihydroxy-2-oxobut-3-enoate; 3,4,4-trihydroxy-2-oxobut-3-enoic acid; DHF; Dihydroxyfumarate; Dihydroxyfumaric acid

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