Geometry & MOs

Info

ID:	323838
PubChem CID:	126676297
Reduced:	F3O3N7H13C18 (1)
Stoich.:	A3B3C7D13E18 (1)
Weight, g/mol:	433.233857
ΔH_f, kcal/mol:	-82.75
Dipole, Da:	7.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.777299
Charge, e:	0

Chem-info

IUPAC name:

4-[[[(Z)-3-amino-2-[(2,3,6-triaminopyridin-4-yl)methyl]prop-2-enylidene]amino]methyl]-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide

Drug info:

PubChemData

Smile

CN(C1=CC=C(C=C1)C(=O)N=[N+]=N)C(=O)C2=NN(C=N2)C3=CC=C(C=C3)OC(F)(F)F

DOS

IR

Vibrations