Compound Summary for: CID 22095

Molecular Formula: C19H16O3   Molecular Weight: 292.32854   InChIKey: KIGBUEKEZHTCDR-UHFFFAOYSA-N
Compound Information
CID 22095
Create Date: 2005-03-27
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 292.32854 [g/mol]
Molecular FormulaC19H16O3
XLogP3-AA4.2
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count1
Exact Mass292.109944
MonoIsotopic Mass292.109944
Topological Polar Surface Area46.5
Heavy Atom Count22
Formal Charge0
Complexity481
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count2
Feature 3D Donor Count1
Feature 3D Ring Count4
Effective Rotor Count1.8
Conformer Sampling RMSD0.6
CID Conformer Count6
Descriptors
IUPAC Name2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-4-one
InChIInChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,21H,5,7,10H2
InChIKeyKIGBUEKEZHTCDR-UHFFFAOYSA-N
Canonical SMILESC1CC(C2=CC=CC=C2C1)C3=C(OC4=CC=CC=C4C3=O)O
Isomeric SMILESC1CC(C2=CC=CC=C2C1)C3=C(OC4=CC=CC=C4C3=O)O
Old Version Substance Information