Geometry & MOs

Info

ID:	39875
PubChem CID:	8142646
Reduced:	ClN3O3C21H26 (1)
Stoich.:	AB3C3D21E26 (1)
Weight, g/mol:	368.179659
ΔH_f, kcal/mol:	-93.94
Dipole, Da:	6.69
IP(EA), eV:	-8.73(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN(C)CC(=O)N(C)CC(=O)NC2=C(C=CC(=C2)Cl)OC

DOS

IR

Vibrations