CID 28876623
PubChem CID
28876623
Structure
Molecular Formula
Status
Non-live
Molecular Weight
278.4 g/mol
Dates
- Create:2009-05-28
Chemical Structure Depiction
2-[[(3R)-1-benzylpyrrolidin-1-ium-3-yl]amino]benzonitrile
InChI=1S/C18H19N3/c19-12-16-8-4-5-9-18(16)20-17-10-11-21(14-17)13-15-6-2-1-3-7-15/h1-9,17,20H,10-11,13-14H2/p+1/t17-/m1/s1
CRMXAMKSRUCLBL-QGZVFWFLSA-O
C1C[NH+](C[C@@H]1NC2=CC=CC=C2C#N)CC3=CC=CC=C3
C18H20N3+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
278.4 g/mol
Property Name
XLogP3-AA
Property Value
3.9
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
278.165722651 g/mol
Property Name
Monoisotopic Mass
Property Value
278.165722651 g/mol
Property Name
Topological Polar Surface Area
Property Value
40.3 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
366
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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