Geometry & MOs

Info

ID:	155289
PubChem CID:	56352875
Reduced:	BrNO4C24H28 (1)
Stoich.:	ABC4D24E28 (1)
Weight, g/mol:	444.128983
ΔH_f, kcal/mol:	-146.18
Dipole, Da:	1.89
IP(EA), eV:	-9.58(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-benzyl-3-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]propanoate

Drug info:

PubChemData

Smile

CCOC(=O)C(CC1=CC=CC=C1)CNC(=O)C2(CCOCC2)C3=CC=C(C=C3)Br

DOS

IR

Vibrations