CID 25662625
PubChem CID
25662625
Structure
Molecular Formula
Status
Non-live
Molecular Weight
452.5 g/mol
Dates
- Create:2009-05-27
Chemical Structure Depiction
[2-[benzhydryl(methyl)amino]-2-oxoethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylazanium
InChI=1S/C26H27F2N3O2/c1-3-31(17-23(32)29-25-21(27)15-10-16-22(25)28)18-24(33)30(2)26(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-16,26H,3,17-18H2,1-2H3,(H,29,32)/p+1
BXSNEPKDIGBDGU-UHFFFAOYSA-O
Isomeric SMILES
CC[NH+](CC(=O)NC1=C(C=CC=C1F)F)CC(=O)N(C)C(C2=CC=CC=C2)C3=CC=CC=C3
C26H28F2N3O2+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
452.5 g/mol
Property Name
XLogP3-AA
Property Value
4.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
452.21495847 g/mol
Property Name
Monoisotopic Mass
Property Value
452.21495847 g/mol
Property Name
Topological Polar Surface Area
Property Value
53.9A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
595
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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
Old substance
Old substance
CONTENTS