Geometry & MOs

Info

ID:	54296
PubChem CID:	16960246
Reduced:	N4O5H18C21 (1)
Stoich.:	A4B5C18D21 (1)
Weight, g/mol:	390.099791
ΔH_f, kcal/mol:	-15.25
Dipole, Da:	5.13
IP(EA), eV:	-9.5(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

Drug info:

PubChemData

Smile

CC1=C(C(=NN1CC2=CC=C(C=C2)C(=O)OC3=C(C=C(C=C3)C#N)OC)C)[N+](=O)[O-]

DOS

IR

Vibrations