Geometry & MOs

Info

ID:	299079
PubChem CID:	117670595
Reduced:	NH31C52 (1)
Stoich.:	AB31C52 (1)
Weight, g/mol:	307.077933
ΔH_f, kcal/mol:	227.89
Dipole, Da:	1.8
IP(EA), eV:	-8.08(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-methyl-2-methylidene-3-phenyl-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=CC=CC=C3C4=C2C=C5C=CC6=C(C5=C4)C=CC(=C6)C7=CC8=C(C=C7)C=C(C=C8)C9=C1C=CC=C2C1=C(C=C9)C1=CC=CC=C12

DOS

IR

Vibrations