Geometry & MOs

Info

ID:	404682
PubChem CID:	135069404
Reduced:	BrNH12C17 (1)
Stoich.:	ABC12D17 (1)
Weight, g/mol:	355.124215
ΔH_f, kcal/mol:	77.22
Dipole, Da:	1.86
IP(EA), eV:	-8.48(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-methylidene-1-(4-methylphenyl)sulfonyl-4-phenylazepan-2-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=CC=C2)C3=CC=CC=C3Br

DOS

IR

Vibrations