CID 28184572
PubChem CID
28184572
Structure
Molecular Formula
Status
Non-live
Molecular Weight
289.4 g/mol
Dates
- Create:2009-05-28
Chemical Structure Depiction
(2R,3aS,7aS)-N-(4-ethoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-1-ium-2-carboxamide
InChI=1S/C17H24N2O2/c1-2-21-14-9-7-13(8-10-14)18-17(20)16-11-12-5-3-4-6-15(12)19-16/h7-10,12,15-16,19H,2-6,11H2,1H3,(H,18,20)/p+1/t12-,15-,16+/m0/s1
GMVKSELEPCOCBF-VBNZEHGJSA-O
CCOC1=CC=C(C=C1)NC(=O)[C@H]2C[C@@H]3CCCC[C@@H]3[NH2+]2
C17H25N2O2+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
289.4 g/mol
Property Name
XLogP3-AA
Property Value
2.9
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
289.191603044 g/mol
Property Name
Monoisotopic Mass
Property Value
289.191603044 g/mol
Property Name
Topological Polar Surface Area
Property Value
54.9 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
353
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
3
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
CONTENTS