Geometry & MOs

Info

ID:	430889
PubChem CID:	135170956
Reduced:	ON3F4C24H25 (1)
Stoich.:	AB3C4D24E25 (1)
Weight, g/mol:	454.203862
ΔH_f, kcal/mol:	-199.3
Dipole, Da:	4.3
IP(EA), eV:	-8.88(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-6-methylsulfonyl-1H-benzimidazole-2-carboxamide

Drug info:

PubChemData

Smile

C1C[C@@H](CC(C1)N(CC(F)(F)F)C(=O)C2=CC3=CC=CC=C3N2)NCC4=CC=C(C=C4)F

DOS

IR

Vibrations