Compound Summary for: CID 653

Molecular Formula: C19H12O6   Molecular Weight: 336.29498   InChIKey: KSKRYQVHJQRUNC-UHFFFAOYSA-N
Compound Information
CID 653
Create Date: 2005-03-25
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 336.29498 [g/mol]
Molecular FormulaC19H12O6
XLogP32.1
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count2
Exact Mass336.063388
MonoIsotopic Mass336.063388
Topological Polar Surface Area93.1
Heavy Atom Count25
Formal Charge0
Complexity605
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 Count4
Feature 3D Donor Count2
Feature 3D Ring Count4
Effective Rotor Count2
Conformer Sampling RMSD0.6
CID Conformer Count12
Descriptors
IUPAC Name2-hydroxy-3-[(2-hydroxy-4-oxochromen-3-yl)methyl]chromen-4-one
InChIInChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,22-23H,9H2
InChIKeyKSKRYQVHJQRUNC-UHFFFAOYSA-N
Canonical SMILESC1=CC=C2C(=C1)C(=O)C(=C(O2)O)CC3=C(OC4=CC=CC=C4C3=O)O
Isomeric SMILESC1=CC=C2C(=C1)C(=O)C(=C(O2)O)CC3=C(OC4=CC=CC=C4C3=O)O
Old Version Substance Information