Geometry & MOs

Info

ID:	41005
PubChem CID:	8145108
Reduced:	OS2N4C19H19 (1)
Stoich.:	AB2C4D19E19 (1)
Weight, g/mol:	382.092204
ΔH_f, kcal/mol:	57.72
Dipole, Da:	4.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.069385
Charge, e:	0

Chem-info

IUPAC name:

10-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

Drug info:

PubChemData

Smile

C[NH+](CC1=NC2=C(C3=C(S2)CCC3)C(=O)N1)CC4=NC5=CC=CC=C5S4

DOS

IR

Vibrations