CID 28881178
PubChem CID
28881178
Structure
Molecular Formula
Status
Non-live
Molecular Weight
337.6 g/mol
Dates
- Create:2009-05-28
Chemical Structure Depiction
(2S)-2-piperazin-4-ium-1-yl-N-(2,4,6-trichlorophenyl)propanamide
InChI=1S/C13H16Cl3N3O/c1-8(19-4-2-17-3-5-19)13(20)18-12-10(15)6-9(14)7-11(12)16/h6-8,17H,2-5H2,1H3,(H,18,20)/p+1/t8-/m0/s1
UFWSZFQFNCLORZ-QMMMGPOBSA-O
C[C@@H](C(=O)NC1=C(C=C(C=C1Cl)Cl)Cl)N2CC[NH2+]CC2
C13H17Cl3N3O+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
337.6 g/mol
Property Name
XLogP3-AA
Property Value
2.8
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
3
Property Name
Exact Mass
Property Value
336.043720 g/mol
Property Name
Monoisotopic Mass
Property Value
336.043720 g/mol
Property Name
Topological Polar Surface Area
Property Value
49 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
327
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