Geometry & MOs

Info

ID:	222009
PubChem CID:	85293341
Reduced:	INO4C19H22 (1)
Stoich.:	ABC4D19E22 (1)
Weight, g/mol:	455.10961
ΔH_f, kcal/mol:	-139.56
Dipole, Da:	2.65
IP(EA), eV:	-8.44(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[3-[(2-bromophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CC(C2=C1C(=C(C3=CC=CC=C32)O)I)COC

DOS

IR

Vibrations