Compound Summary for: CID 5351448

Molecular Formula: C7H4O7   Molecular Weight: 200.10246   InChIKey: SELRUPTWVICDPZ-UHFFFAOYSA-N
Compound Information
CID 5351448
Create Date: 2005-03-26
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 200.10246 [g/mol]
Molecular FormulaC7H4O7
XLogP3-AA-0.3
H-Bond Donor3
H-Bond Acceptor7
Rotatable Bond Count1
Exact Mass199.995702
MonoIsotopic Mass199.995702
Topological Polar Surface Area121
Heavy Atom Count14
Formal Charge0
Complexity383
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count5
Feature 3D Donor Count2
Feature 3D Anion Count2
Feature 3D Ring Count1
Effective Rotor Count1.2
Conformer Sampling RMSD0.4
CID Conformer Count2
Descriptors
IUPAC Name6-(dihydroxymethylidene)-4,5-dioxopyran-2-carboxylic acid
InChIInChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,12-13H,(H,10,11)
InChIKeySELRUPTWVICDPZ-UHFFFAOYSA-N
Canonical SMILESC1=C(OC(=C(O)O)C(=O)C1=O)C(=O)O
Isomeric SMILESC1=C(OC(=C(O)O)C(=O)C1=O)C(=O)O
Old Version Substance Information