Geometry & MOs

Info

ID:	368753
PubChem CID:	127330004
Reduced:	ON2S2C13H24 (1)
Stoich.:	AB2C2D13E24 (1)
Weight, g/mol:	396.255898
ΔH_f, kcal/mol:	-70.47
Dipole, Da:	3.82
IP(EA), eV:	-8.57(0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-methylsulfanylcyclohexyl)piperazine-1-carboxamide

Drug info:

PubChemData

Smile

CSC1CCCC(C1)NC(=O)N2CCCSCC2

DOS

IR

Vibrations