Geometry & MOs

Info

ID:	204914
PubChem CID:	80030301
Reduced:	N3O4C12H15 (1)
Stoich.:	A3B4C12D15 (1)
Weight, g/mol:	277.150036
ΔH_f, kcal/mol:	-30.28
Dipole, Da:	9.94
IP(EA), eV:	-9.23(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-methyl-1-(2-phenyl-3-sulfanylpropyl)azepan-2-one

Drug info:

PubChemData

Smile

COCCOCCNC1=CC(=C(C=C1)C#N)[N+](=O)[O-]

DOS

IR

Vibrations