Geometry & MOs

Info

ID:	371885
PubChem CID:	131277233
Reduced:	ClNO2C10H10 (1)
Stoich.:	ABC2D10E10 (1)
Weight, g/mol:	241.077265
ΔH_f, kcal/mol:	-45.69
Dipole, Da:	3.51
IP(EA), eV:	-9.38(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(1,1-dioxo-2,3,4,5-tetrahydropyrrolo[2,1-b][1,3]thiazepin-8-yl)propan-2-one

Drug info:

PubChemData

Smile

COC1=C(C=CC=C1Cl)C(CC#N)O

DOS

IR

Vibrations