Geometry & MOs

Info

ID:	175906
PubChem CID:	75967279
Reduced:	O2N5C25H27 (1)
Stoich.:	A2B5C25D27 (1)
Weight, g/mol:	454.01981
ΔH_f, kcal/mol:	45.2
Dipole, Da:	5.14
IP(EA), eV:	-8.83(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-bromo-N-(4-methylphenyl)sulfonyl-N-[1-(3-nitrophenyl)ethyl]propanamide

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)N5CCC(C5)N)C#N

DOS

IR

Vibrations