Geometry & MOs

Info

ID:	175477
PubChem CID:	75909537
Reduced:	BrSN3O3C16H24 (1)
Stoich.:	ABC3D3E16F24 (1)
Weight, g/mol:	414.129652
ΔH_f, kcal/mol:	-112.97
Dipole, Da:	5.63
IP(EA), eV:	-8.78(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropan-1-one

Drug info:

PubChemData

Smile

CCN1CCCC(C1)NC(=O)CCNS(=O)(=O)C2=CC=C(C=C2)Br

DOS

IR

Vibrations