CID 28402957
PubChem CID
28402957
Structure
Molecular Formula
Status
Non-live
Molecular Weight
246.33 g/mol
Dates
- Create:2009-05-28
Chemical Structure Depiction
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-propan-2-ylazanium
InChI=1S/C14H19N3O/c1-10(2)17(4)11(3)14(18)16-13-8-6-5-7-12(13)9-15/h5-8,10-11H,1-4H3,(H,16,18)/p+1/t11-/m0/s1
ZIMUHFRWJWTFFR-NSHDSACASA-O
C[C@@H](C(=O)NC1=CC=CC=C1C#N)[NH+](C)C(C)C
C14H20N3O+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
246.33 g/mol
Property Name
XLogP3
Property Value
1.8
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
246.160637270 g/mol
Property Name
Monoisotopic Mass
Property Value
246.160637270 g/mol
Property Name
Topological Polar Surface Area
Property Value
57.3 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
331
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