Geometry & MOs

Info

ID:	174319
PubChem CID:	75751363
Reduced:	F3O3N5C21H29 (1)
Stoich.:	A3B3C5D21E29 (1)
Weight, g/mol:	353.172599
ΔH_f, kcal/mol:	-259.1
Dipole, Da:	6.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756012
Charge, e:	1

Chem-info

IUPAC name:

(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-(3-methyl-5-nitroimidazol-4-yl)azanium

Drug info:

PubChemData

Smile

CC(C(=O)NC1CCC2C(C1)NC(=O)N2)[NH+](C)CC3=CC=C(C=C3)C(=O)NCC(F)(F)F

DOS

IR

Vibrations