Geometry & MOs

Info

ID:	41013
PubChem CID:	8145120
Reduced:	SO3N4C18H25 (1)
Stoich.:	AB3C4D18E25 (1)
Weight, g/mol:	370.06551
ΔH_f, kcal/mol:	-58.79
Dipole, Da:	5.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.095727
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1CC[NH+](CC1)CN2C(=S)N=C(N2)C3=CC=C(C=C3)OC

DOS

IR

Vibrations