Geometry & MOs

Info

ID:	177489
PubChem CID:	76193155
Reduced:	F3N5O9C25H32 (1)
Stoich.:	A3B5C9D25E32 (1)
Weight, g/mol:	381.071802
ΔH_f, kcal/mol:	-353.23
Dipole, Da:	11.7
IP(EA), eV:	-8.56(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-(benzylideneamino)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-1,4-benzothiazin-3-one

Drug info:

PubChemData

Smile

CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)OC6C(C(C(C(O6)C7NNNN7)O)O)O.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations