Compound Summary for: CID 216469

Molecular Formula: C19H17ClN2O3   Molecular Weight: 356.80288   InChIKey: PVTNCGYZIYKPJX-UHFFFAOYSA-N
Compound Information
CID 216469
Create Date: 2005-08-09
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 356.80288 [g/mol]
Molecular FormulaC19H17ClN2O3
XLogP3-AA4.3
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count3
Exact Mass356.09277
MonoIsotopic Mass356.09277
Topological Polar Surface Area60.8
Heavy Atom Count25
Formal Charge0
Complexity571
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 Anion Count1
Feature 3D Cation Count1
Feature 3D Ring Count3
Effective Rotor Count4
Conformer Sampling RMSD0.8
CID Conformer Count14
Descriptors
IUPAC Name5-chloro-N-ethyl-2-hydroxy-1-methyl-4-oxo-N-phenylquinoline-3-carboxamide
InChIInChI=1S/C19H17ClN2O3/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24/h4-11,24H,3H2,1-2H3
InChIKeyPVTNCGYZIYKPJX-UHFFFAOYSA-N
Canonical SMILESCCN(C1=CC=CC=C1)C(=O)C2=C(N(C3=C(C2=O)C(=CC=C3)Cl)C)O
Isomeric SMILESCCN(C1=CC=CC=C1)C(=O)C2=C(N(C3=C(C2=O)C(=CC=C3)Cl)C)O
Old Version Substance Information