N6-(2,4-DINITROPHENYL)-L-LYSINE MONOHYDROCHLORIDE

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key OFKKPUNNTZKBSR-UHFFFAOYSA-N
Smiles [Cl].NC(CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O;[H+].[Cl-].NC(CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O
InChI
InChI=1S/C12H16N4O6/c13-9(12(17)18)3-1-2-6-14-10-5-4-8(15(19)20)7-11(10)16(21)22/h4-5,7,9,14H,1-3,6,13H2,(H,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16N4O6
Molecular Weight 312.11
AlogP 1.5
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 161.63
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 14401-10-6
NORMAN SUSDAT
CONTENTS