Compound Summary for: CID 56698144

Molecular Formula: C14H16N2O3   Molecular Weight: 260.28844   InChIKey: RHVFUMHEGSQCHI-UHFFFAOYSA-N
Compound Information
CID 56698144
Create Date: 2012-03-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 260.28844 [g/mol]
Molecular FormulaC14H16N2O3
XLogP3-AA1.8
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count3
Exact Mass260.116092
MonoIsotopic Mass260.116092
Topological Polar Surface Area69.6
Heavy Atom Count19
Formal Charge0
Complexity417
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 Count2
Feature 3D Anion Count1
Feature 3D Hydrophobe Count1
Feature 3D Ring Count2
Effective Rotor Count4
Conformer Sampling RMSD0.6
CID Conformer Count29
Descriptors
IUPAC Name4-hydroxy-N-methyl-2-oxo-N-propyl-1H-quinoline-3-carboxamide
InChIInChI=1S/C14H16N2O3/c1-3-8-16(2)14(19)11-12(17)9-6-4-5-7-10(9)15-13(11)18/h4-7H,3,8H2,1-2H3,(H2,15,17,18)
InChIKeyRHVFUMHEGSQCHI-UHFFFAOYSA-N
Canonical SMILESCCCN(C)C(=O)C1=C(C2=CC=CC=C2NC1=O)O
Isomeric SMILESCCCN(C)C(=O)C1=C(C2=CC=CC=C2NC1=O)O
Old Version Substance Information