Geometry & MOs

Info

ID:	374039
PubChem CID:	131322849
Reduced:	BrClN2H6C8 (1)
Stoich.:	ABC2D6E8 (1)
Weight, g/mol:	175.0667
ΔH_f, kcal/mol:	37.13
Dipole, Da:	2.16
IP(EA), eV:	-8.93(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1,4-thiazepane-2-carboxylate

Drug info:

PubChemData

Smile

C1=C(C=C(C(=C1CC#N)N)Br)Cl

DOS

IR

Vibrations