Geometry & MOs

Info

ID:	26435
PubChem CID:	647730
Reduced:	ClN2S3O4C14H15 (1)
Stoich.:	AB2C3D4E14F15 (1)
Weight, g/mol:	439.161286
ΔH_f, kcal/mol:	-110.86
Dipole, Da:	3.26
IP(EA), eV:	-9.41(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)C2=C(SC(=N2)NC3CCS(=O)(=O)C3)Cl

DOS

IR

Vibrations