Geometry & MOs

Info

ID:	217150
PubChem CID:	85087332
Reduced:	OSN2C20H20 (1)
Stoich.:	ABC2D20E20 (1)
Weight, g/mol:	250.144319
ΔH_f, kcal/mol:	39.25
Dipole, Da:	8.79
IP(EA), eV:	-8.39(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-acetyl-3-hydroxy-1-azoniatricyclo[7.3.1.05,13]tridec-1(13)-en-2-one

Drug info:

PubChemData

Smile

CC(=O)CSC1C(=C(C2=C(N1)CCC2)C=CC3=CC=CC=C3)C#N

DOS

IR

Vibrations