Geometry & MOs

Info

ID:	399679
PubChem CID:	135041692
Reduced:	SN2O3C14H18 (1)
Stoich.:	AB2C3D14E18 (1)
Weight, g/mol:	343.07831
ΔH_f, kcal/mol:	-79.39
Dipole, Da:	7.62
IP(EA), eV:	-9.15(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-bromo-2-(2-cyano-4-methyl-3-oxocyclohexyl)pentanoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N(C(=O)C)NC2CCC=C2

DOS

IR

Vibrations