Geometry & MOs

Info

ID:	132084
PubChem CID:	51304213
Reduced:	NOSC16H17 (1)
Stoich.:	ABCD16E17 (1)
Weight, g/mol:	360.161997
ΔH_f, kcal/mol:	-13.54
Dipole, Da:	5.03
IP(EA), eV:	-8.94(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one

Drug info:

PubChemData

Smile

C1CCNC(=O)C(C1)SC2=CC3=CC=CC=C3C=C2

DOS

IR

Vibrations