Geometry & MOs

Info

ID:	373890
PubChem CID:	131321068
Reduced:	ISN2O2H5C10 (1)
Stoich.:	ABC2D2E5F10 (1)
Weight, g/mol:	257.027728
ΔH_f, kcal/mol:	80.47
Dipole, Da:	5.18
IP(EA), eV:	-9.66(-2.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-chloro-5,6,8,9-tetrahydrothiepino[4,5-c]pyridine-4-carboxylate

Drug info:

PubChemData

Smile

C1=C(C=C2C(=C1[N+](=O)[O-])C=C(S2)CC#N)I

DOS

IR

Vibrations