Geometry & MOs

Info

ID:	181578
PubChem CID:	76762453
Reduced:	NO3C20H27 (1)
Stoich.:	AB3C20D27 (1)
Weight, g/mol:	449.220223
ΔH_f, kcal/mol:	-142.22
Dipole, Da:	5.91
IP(EA), eV:	-8.41(-0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-butyl-5-(4-methoxyphenyl)-2-[3-(4-methylphenyl)prop-2-enoyl]-4-nitrocyclohexan-1-one

Drug info:

PubChemData

Smile

CCCC1=C(C=CC2=C1NC3=C2CCOC3(CC(=O)O)C(C)C)C

DOS

IR

Vibrations