Geometry & MOs

Info

ID:	70332
PubChem CID:	48413204
Reduced:	SN3O3C16H21 (1)
Stoich.:	AB3C3D16E21 (1)
Weight, g/mol:	383.070655
ΔH_f, kcal/mol:	-48.93
Dipole, Da:	6.02
IP(EA), eV:	-9.07(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-(4-but-3-ynylpiperazin-1-yl)sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)CCC#C)C(=O)N

DOS

IR

Vibrations