Geometry & MOs

Info

ID:	133632
PubChem CID:	51566140
Reduced:	O2S2N3C16H21 (1)
Stoich.:	A2B2C3D16E21 (1)
Weight, g/mol:	336.174573
ΔH_f, kcal/mol:	-54.71
Dipole, Da:	4.46
IP(EA), eV:	-8.98(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-(azepan-1-ium-1-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC(C)(C)C)SC1=NC2=C(C=CS2)C(=O)N1CC=C

DOS

IR

Vibrations