Geometry & MOs

Info

ID:	158993
PubChem CID:	57244414
Reduced:	SN2O4C21H24 (1)
Stoich.:	AB2C4D21E24 (1)
Weight, g/mol:	292.203845
ΔH_f, kcal/mol:	-47.05
Dipole, Da:	3.52
IP(EA), eV:	-8.61(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(3-oxooct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] acetate

Drug info:

PubChemData

Smile

CC(C)(CC1=CC2=CC=CC=C2S1)NCC(COC3=CC=CC=C3[N+](=O)[O-])O

DOS

IR

Vibrations