Compound Summary for: CID 12444822

Molecular Formula: C22H26N2O3   Molecular Weight: 366.45344   InChIKey: DOUQNGAJTIRQPP-UUILKARUSA-N
Compound Information
CID 12444822
Create Date: 2007-02-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 366.45344 [g/mol]
Molecular FormulaC22H26N2O3
XLogP3-AA2.1
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count2
Exact Mass366.194343
MonoIsotopic Mass366.194343
Topological Polar Surface Area53
Heavy Atom Count27
Formal Charge0
Complexity737
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count7
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Descriptors
InChIInChI=1S/C22H26N2O3/c1-4-12-11-24-16-9-14(12)22(20(26)27-3)17(24)10-21(19(22)25)13-7-5-6-8-15(13)23(2)18(16)21/h4-8,14,16-19,25H,9-11H2,1-3H3/b12-4+
InChIKeyDOUQNGAJTIRQPP-UUILKARUSA-N
Canonical SMILESCC=C1CN2C3CC1C4(C2CC5(C3N(C6=CC=CC=C65)C)C4O)C(=O)OC
Isomeric SMILESC/C=C/1\CN2C3CC1C4(C2CC5(C3N(C6=CC=CC=C65)C)C4O)C(=O)OC
Old Version Substance Information