Geometry & MOs

Info

ID:	46630
PubChem CID:	10525759
Reduced:	ClO2N4C22H25 (1)
Stoich.:	AB2C4D22E25 (1)
Weight, g/mol:	412.89076
ΔH_f, kcal/mol:	-18.22
Dipole, Da:	4.17
IP(EA), eV:	-9.1(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,3-benzothiazol-3-ium-3-yl)-1-(4-bromophenyl)ethanone;bromide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)CN2C3=C(N=C2Cl)N(C(=O)N(C3=O)CC4CC4)CC5CC5)C

DOS

IR

Vibrations