Compound Summary for: CID 14101

Molecular Formula: C9H6O3   Molecular Weight: 162.14214   InChIKey: OWBBAPRUYLEWRR-UHFFFAOYSA-N
Compound Information
CID 14101
Create Date: 2005-03-26
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 162.14214 [g/mol]
Molecular FormulaC9H6O3
XLogP31.7
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count0
Exact Mass162.031694
MonoIsotopic Mass162.031694
Topological Polar Surface Area46.5
Heavy Atom Count12
Formal Charge0
Complexity232
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count2
Feature 3D Donor Count1
Feature 3D Ring Count2
Effective Rotor Count0
Conformer Sampling RMSD0.4
CID Conformer Count1
Descriptors
IUPAC Name2-hydroxychromen-4-one
InChIInChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,11H
InChIKeyOWBBAPRUYLEWRR-UHFFFAOYSA-N
Canonical SMILESC1=CC=C2C(=C1)C(=O)C=C(O2)O
Isomeric SMILESC1=CC=C2C(=C1)C(=O)C=C(O2)O
Old Version Substance Information