Geometry & MOs

Info

ID:	195007
PubChem CID:	78619648
Reduced:	SN4O4C15H15 (1)
Stoich.:	AB4C4D15E15 (1)
Weight, g/mol:	348.089226
ΔH_f, kcal/mol:	-35.82
Dipole, Da:	4.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.851118
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[[3-(oxolan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid

Drug info:

PubChemData

Smile

C1CC(OC1)C2=NNC(=S)N2N=CC3=CC=C(C=C3)OCC(=O)[O-]

DOS

IR

Vibrations