Geometry & MOs

Info

ID:	195974
PubChem CID:	78757534
Reduced:	SCl2N2O3H9C17 (1)
Stoich.:	AB2C2D3E9F17 (1)
Weight, g/mol:	388.028456
ΔH_f, kcal/mol:	36.01
Dipole, Da:	2.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.898406
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-methoxyphenyl)prop-2-enoic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C=C(C(=O)[O-])SC2=NN=C(O2)C3=CC=C(C=C3)Cl)Cl

DOS

IR

Vibrations