Compound Summary for: CID 13413

Molecular Formula: C8H5KO4   Molecular Weight: 204.2212   InChIKey: IWZKICVEHNUQTL-UHFFFAOYSA-M
Compound Information
CID 13413
Create Date: 2005-07-19
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 204.2212 [g/mol]
Molecular FormulaC8H5KO4
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count1
Exact Mass203.98249
MonoIsotopic Mass203.98249
Topological Polar Surface Area77.4
Heavy Atom Count13
Formal Charge0
Complexity194
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Descriptors
IUPAC Namepotassium;2-carboxybenzoate
InChIInChI=1S/C8H6O4.K/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-4H,(H,9,10)(H,11,12);/q;+1/p-1
InChIKeyIWZKICVEHNUQTL-UHFFFAOYSA-M
Canonical SMILESC1=CC=C(C(=C1)C(=O)O)C(=O)[O-].[K+]
Isomeric SMILESC1=CC=C(C(=C1)C(=O)O)C(=O)[O-].[K+]
Old Version Substance Information