Geometry & MOs

Info

ID:	393729
PubChem CID:	135021569
Reduced:	NO2C13H16 (1)
Stoich.:	AB2C13D16 (1)
Weight, g/mol:	479.01908
ΔH_f, kcal/mol:	-44.09
Dipole, Da:	3.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754649
Charge, e:	0

Chem-info

IUPAC name:

(2-bromophenyl)-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrol-2-yl]methanone

Drug info:

PubChemData

Smile

C1CC2C[N+]2(C1)C(=O)OCC3=CC=CC=C3

DOS

IR

Vibrations