Geometry & MOs

Info

ID:	69284
PubChem CID:	46530582
Reduced:	ClN4O5H19C23 (1)
Stoich.:	AB4C5D19E23 (1)
Weight, g/mol:	444.0797
ΔH_f, kcal/mol:	-35.3
Dipole, Da:	9.21
IP(EA), eV:	-8.5(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-bromo-N-[3-oxo-3-[4-(prop-2-enylcarbamoylamino)anilino]propyl]benzamide

Drug info:

PubChemData

Smile

C=CCNC(=O)NC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)OC3=C(C=C(C=C3)Cl)[N+](=O)[O-]

DOS

IR

Vibrations