Geometry & MOs

Info

ID:	232053
PubChem CID:	87575306
Reduced:	SO3C22H25 (1)
Stoich.:	AB3C22D25 (1)
Weight, g/mol:	462.170117
ΔH_f, kcal/mol:	-92.99
Dipole, Da:	4.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.905700
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(3-aminopropylsulfanyl)-3-(3-methylbut-2-enyl)benzimidazol-5-yl]-2,2,2-trifluoro-N-phenylacetamide

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)COC1=CC=C(C2=CC3=CC=CC=C3C=C12)[S+](C)C

DOS

IR

Vibrations