Geometry & MOs

Info

ID:	404717
PubChem CID:	135069829
Reduced:	NO2C33H39 (1)
Stoich.:	AB2C33D39 (1)
Weight, g/mol:	220.182715
ΔH_f, kcal/mol:	-41.88
Dipole, Da:	3.41
IP(EA), eV:	-9.34(0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,7aR)-3-hexyl-3a,4,5,6,7,7a-hexahydroinden-1-one

Drug info:

PubChemData

Smile

CCCCCC/C(=C\[C@H]1CC(CN1C(=O)OCC2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)/C

DOS

IR

Vibrations