Geometry & MOs

Info

ID:	71264
PubChem CID:	48414536
Reduced:	O2N4C19H22 (1)
Stoich.:	A2B4C19D22 (1)
Weight, g/mol:	343.135448
ΔH_f, kcal/mol:	8.21
Dipole, Da:	1.22
IP(EA), eV:	-9.04(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(4-but-3-ynylpiperazin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one

Drug info:

PubChemData

Smile

CC1=C2C(=CC=C1)C(=O)N(C=N2)CC(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations