Compound Summary for: CID 5353671

Molecular Formula: C13H10O5   Molecular Weight: 246.2155   InChIKey: QISBNGLMCHHHFG-HNQUOIGGSA-N
Compound Information
CID 5353671
Create Date: 2005-03-25
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 246.2155 [g/mol]
Molecular FormulaC13H10O5
XLogP3-AA1.5
H-Bond Donor3
H-Bond Acceptor5
Rotatable Bond Count2
Exact Mass246.052823
MonoIsotopic Mass246.052823
Topological Polar Surface Area87
Heavy Atom Count18
Formal Charge0
Complexity421
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count2
Feature 3D Donor Count3
Feature 3D Ring Count2
Effective Rotor Count2
Conformer Sampling RMSD0.6
CID Conformer Count10
Descriptors
IUPAC Name2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-6-hydroxypyran-4-one
InChIInChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,15-17H/b3-1+
InChIKeyQISBNGLMCHHHFG-HNQUOIGGSA-N
Canonical SMILESC1=CC(=C(C=C1C=CC2=CC(=O)C=C(O2)O)O)O
Isomeric SMILESC1=CC(=C(C=C1/C=C/C2=CC(=O)C=C(O2)O)O)O
Old Version Substance Information