Geometry & MOs

Info

ID:	71323
PubChem CID:	48414624
Reduced:	SN3O3C18H23 (1)
Stoich.:	AB3C3D18E23 (1)
Weight, g/mol:	325.153875
ΔH_f, kcal/mol:	-46.59
Dipole, Da:	8.0
IP(EA), eV:	-8.7(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CC=C(C=C2)N3CCCS3(=O)=O

DOS

IR

Vibrations