Geometry & MOs

Info

ID:	26111
PubChem CID:	638982
Reduced:	NOC6H10 (2)
Stoich.:	ABC6D10 (2)
Weight, g/mol:	222.16198
ΔH_f, kcal/mol:	-77.09
Dipole, Da:	2.43
IP(EA), eV:	-8.74(0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2,5-dimethyl-2-(4-oxopentyl)cyclohept-4-en-1-one

Drug info:

PubChemData

Smile

CCCCOC[C@@H](CNC1=CC=CC=N1)O

DOS

IR

Vibrations