Geometry & MOs

Info

ID:	221325
PubChem CID:	85267669
Reduced:	BrNO2C21H22 (1)
Stoich.:	ABC2D21E22 (1)
Weight, g/mol:	400.124549
ΔH_f, kcal/mol:	-34.4
Dipole, Da:	4.69
IP(EA), eV:	-9.44(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-ethoxyphenyl)-1-phenylprop-2-en-1-one

Drug info:

PubChemData

Smile

CC1(CCCC2(C1=CCC3C2(C(=O)C4=C(O3)C=CC(=C4)Br)C#N)C)C

DOS

IR

Vibrations