Compound Summary for: CID 56771710

Molecular Formula: C17H16N2O2   Molecular Weight: 280.32114   InChIKey: XORQPXXEEMLZFB-UHFFFAOYSA-N
Compound Information
CID 56771710
Create Date: 2012-03-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 280.32114 [g/mol]
Molecular FormulaC17H16N2O2
XLogP3-AA2.9
H-Bond Donor1
H-Bond Acceptor2
Rotatable Bond Count3
Exact Mass280.121178
MonoIsotopic Mass280.121178
Topological Polar Surface Area49.4
Heavy Atom Count21
Formal Charge0
Complexity402
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 Count3
Effective Rotor Count3
Conformer Sampling RMSD0.6
CID Conformer Count12
Descriptors
IUPAC Name3-[2-(4-methylphenyl)ethyl]-1H-quinazoline-2,4-dione
InChIInChI=1S/C17H16N2O2/c1-12-6-8-13(9-7-12)10-11-19-16(20)14-4-2-3-5-15(14)18-17(19)21/h2-9H,10-11H2,1H3,(H,18,21)
InChIKeyXORQPXXEEMLZFB-UHFFFAOYSA-N
Canonical SMILESCC1=CC=C(C=C1)CCN2C(=O)C3=CC=CC=C3NC2=O
Isomeric SMILESCC1=CC=C(C=C1)CCN2C(=O)C3=CC=CC=C3NC2=O
Old Version Substance Information