Geometry & MOs

Info

ID:	192192
PubChem CID:	78240223
Reduced:	SN3O3C18H24 (1)
Stoich.:	AB3C3D18E24 (1)
Weight, g/mol:	403.002969
ΔH_f, kcal/mol:	-22.63
Dipole, Da:	7.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752237
Charge, e:	-2

Chem-info

IUPAC name:

3-[5-[2-carboxylato-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]furan-2-yl]-4-chlorobenzoate

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)C2=NC(=O)C(=CC3=C(C(=CC=C3)OC)OC)S2

DOS

IR

Vibrations