Compound Summary for: CID 65261

Molecular Formula: C20H20N2O3   Molecular Weight: 336.3844   InChIKey: RLOAZVAJNNPPDI-DQYPLSBCSA-N
Compound Information
CID 65261
Create Date: 2005-08-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 336.3844 [g/mol]
Molecular FormulaC20H20N2O3
XLogP3-AA3.1
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count1
Exact Mass336.147393
MonoIsotopic Mass336.147393
Topological Polar Surface Area73.4
Heavy Atom Count25
Formal Charge0
Complexity697
Isotope Atom Count0
Defined Atom Stereocenter Count3
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 Cation Count2
Feature 3D Hydrophobe Count1
Feature 3D Ring Count5
Effective Rotor Count1.4
Conformer Sampling RMSD0.6
CID Conformer Count4
Descriptors
InChIInChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,25H,7H2,1-3H3/t12-,16+,17+/m1/s1
InChIKeyRLOAZVAJNNPPDI-DQYPLSBCSA-N
Canonical SMILESCC(=O)C1=C(N2C(C1=O)C3C(C2(C)C)CC4=C5C3=CNC5=CC=C4)O
Isomeric SMILESCC(=O)C1=C(N2[C@H](C1=O)[C@@H]3[C@H](C2(C)C)CC4=C5C3=CNC5=CC=C4)O
Old Version Substance Information