Compound Summary for: CID 56694524

Molecular Formula: C14H16N2O3   Molecular Weight: 260.28844   InChIKey: CHPHBEZKOZOETQ-UHFFFAOYSA-N
Compound Information
CID 56694524
Create Date: 2012-03-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 260.28844 [g/mol]
Molecular FormulaC14H16N2O3
XLogP3-AA1.5
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count2
Exact Mass260.116092
MonoIsotopic Mass260.116092
Topological Polar Surface Area60.8
Heavy Atom Count19
Formal Charge0
Complexity430
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 Ring Count2
Effective Rotor Count3
Conformer Sampling RMSD0.6
CID Conformer Count10
Descriptors
IUPAC NameN-ethyl-4-hydroxy-N,1-dimethyl-2-oxoquinoline-3-carboxamide
InChIInChI=1S/C14H16N2O3/c1-4-15(2)13(18)11-12(17)9-7-5-6-8-10(9)16(3)14(11)19/h5-8,17H,4H2,1-3H3
InChIKeyCHPHBEZKOZOETQ-UHFFFAOYSA-N
Canonical SMILESCCN(C)C(=O)C1=C(C2=CC=CC=C2N(C1=O)C)O
Isomeric SMILESCCN(C)C(=O)C1=C(C2=CC=CC=C2N(C1=O)C)O
Old Version Substance Information