Geometry & MOs

Info

ID:	407298
PubChem CID:	135079763
Reduced:	ClS2O3N4H9C10 (1)
Stoich.:	AB2C3D4E9F10 (1)
Weight, g/mol:	271.931096
ΔH_f, kcal/mol:	-50.24
Dipole, Da:	7.59
IP(EA), eV:	-9.37(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5,6,8-trichloro-3,1-benzoxazepine-2-carbonitrile

Drug info:

PubChemData

Smile

C1=C(C=C(C=C1S(=O)(=O)N)Cl)NC(=S)C(C#N)C(=O)N

DOS

IR

Vibrations