Geometry & MOs

Info

ID:	81596
PubChem CID:	49854903
Reduced:	NSF3O4C23H24 (1)
Stoich.:	ABC3D4E23F24 (1)
Weight, g/mol:	401.185175
ΔH_f, kcal/mol:	-277.36
Dipole, Da:	3.75
IP(EA), eV:	-9.26(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-aminophenyl)-4-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]benzamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)SCC(CC#N)COC2=CC=C(C=C2)C(F)(F)F)OC(C)(C)C(=O)O

DOS

IR

Vibrations