Compound Summary for: CID 56674545

Molecular Formula: C16H15NO5   Molecular Weight: 301.294   InChIKey: PZWUHTRPUMHLLE-UHFFFAOYSA-N
Compound Information
CID 56674545
Create Date: 2012-03-06
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 301.294 [g/mol]
Molecular FormulaC16H15NO5
XLogP3-AA-0.4
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count0
Exact Mass301.095023
MonoIsotopic Mass301.095023
Topological Polar Surface Area79.2
Heavy Atom Count22
Formal Charge0
Complexity549
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count5
Feature 3D Donor Count2
Feature 3D Ring Count5
Effective Rotor Count1.4
Conformer Sampling RMSD0.6
CID Conformer Count6
Descriptors
InChIInChI=1S/C16H15NO5/c18-10-3-7-1-2-17-14(7)13(15(10)19)8-4-11-12(22-6-21-11)5-9(8)16(17)20/h3-5,10,13-15,18-19H,1-2,6H2
InChIKeyPZWUHTRPUMHLLE-UHFFFAOYSA-N
Canonical SMILESC1CN2C3C1=CC(C(C3C4=CC5=C(C=C4C2=O)OCO5)O)O
Isomeric SMILESC1CN2C3C1=CC(C(C3C4=CC5=C(C=C4C2=O)OCO5)O)O
Old Version Substance Information