Geometry & MOs

Info

ID:	46521
PubChem CID:	10524952
Reduced:	NO7C21H21 (1)
Stoich.:	AB7C21D21 (1)
Weight, g/mol:	399.078996
ΔH_f, kcal/mol:	-159.1
Dipole, Da:	5.69
IP(EA), eV:	-8.93(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(Z)-1-(benzotriazol-1-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole

Drug info:

PubChemData

Smile

COC(=O)[C@@]12C[C@]([C@@]13C4=CC5=C(C=C4CCCN3C(=O)C2=O)OCO5)(C=C)OC

DOS

IR

Vibrations