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Compound Summary (CID 17464)


Properties Computed from Structure:
Molecular Weight346.4183 [g/mol]
Molecular FormulaC19H15KO4
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count4
Tautomer Count3
Exact Mass346.060741
MonoIsotopic Mass346.060741
Topological Polar Surface Area66.4
Heavy Atom Count24
Formal Charge0
Complexity502
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count2


Descriptors Computed from Structure:
IUPAC Name: potassium 4-oxo-3-(3-oxo-1-phenylbutyl)chromen-2-olate
Canonical SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(OC3=CC=CC=C3C2=O)[O-].[K+]
InChI: InChI=1S/C19H16O4.K/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-
16(14)23-19(17)22;/h2-10,15,22H,11H2,1H3;/q;+1/p-1
InChIKey: YGKPNDNKTRHTSV-UHFFFAOYSA-M


Compound Information:
CID 17464   
Create Date: 2005-06-24
Parent CID 6691
Suppressed Compound



Old Version Substance:
SID 160624, Version: 1, Same
SID 160624, Version: 2, Same
SID 583099, Version: 1, Same
SID 7848343, Version: 1, Same
     

2D

3D
Compound ID17464
Molecular Weight346.4183 [g/mol]
Molecular FormulaC19H15KO4
H-Bond Donor0
H-Bond Acceptor4


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