Compound Summary for: CID 5321361

Molecular Formula: C10H9NaO4   Molecular Weight: 216.165829   InChIKey: NCTHNHPAQAVBEB-WGCWOXMQSA-M
Compound Information
CID 5321361
Create Date: 2005-08-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 216.165829 [g/mol]
Molecular FormulaC10H9NaO4
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count2
Exact Mass216.039853
MonoIsotopic Mass216.039853
Topological Polar Surface Area69.6
Heavy Atom Count15
Formal Charge0
Complexity219
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Descriptors
IUPAC Namesodium;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
InChIInChI=1S/C10H10O4.Na/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;/h2-6,11H,1H3,(H,12,13);/q;+1/p-1/b5-3+;
InChIKeyNCTHNHPAQAVBEB-WGCWOXMQSA-M
Canonical SMILESCOC1=C(C=CC(=C1)C=CC(=O)[O-])O.[Na+]
Isomeric SMILESCOC1=C(C=CC(=C1)/C=C/C(=O)[O-])O.[Na+]
Old Version Substance Information