Geometry & MOs

Info

ID:	220315
PubChem CID:	85177288
Reduced:	ON2C15H20 (1)
Stoich.:	AB2C15D20 (1)
Weight, g/mol:	244.092186
ΔH_f, kcal/mol:	-25.6
Dipole, Da:	3.29
IP(EA), eV:	-8.63(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-phenylsulfanyl-3a,4,5,6,7,7a-hexahydroinden-1-one

Drug info:

PubChemData

Smile

CCC1=CNC(=C1CC)C=C2C(=C(C(=O)N2)C)C

DOS

IR

Vibrations