Geometry & MOs

Info

ID:	41020
PubChem CID:	8145130
Reduced:	SO3N4C20H21 (1)
Stoich.:	AB3C4D20E21 (1)
Weight, g/mol:	396.125612
ΔH_f, kcal/mol:	-6.23
Dipole, Da:	5.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764149
Charge, e:	0

Chem-info

IUPAC name:

2-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-6,7-dimethoxy-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

C[NH+](CC1=NC(=O)C2=CC(=C(C=C2N1)OC)OC)CC3=NC4=CC=CC=C4S3

DOS

IR

Vibrations