Geometry & MOs

Info

ID:	166770
PubChem CID:	74732167
Reduced:	ClN2O5H14C23 (1)
Stoich.:	AB2C5D14E23 (1)
Weight, g/mol:	482.071862
ΔH_f, kcal/mol:	2.71
Dipole, Da:	0.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.767914
Charge, e:	0

Chem-info

IUPAC name:

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C(C(=C(C3=CC=C(C=C3)Cl)[O-])C(=O)C2=O)C4=CC(=CC=C4)[N+](=O)[O-]

DOS

IR

Vibrations