Geometry & MOs

Info

ID:	443673
PubChem CID:	135259732
Reduced:	S2O3N12H24C25 (1)
Stoich.:	A2B3C12D24E25 (1)
Weight, g/mol:	319.053924
ΔH_f, kcal/mol:	122.95
Dipole, Da:	3.04
IP(EA), eV:	-8.94(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-fluorobenzoic acid

Drug info:

PubChemData

Smile

COC(=O)C1=C(C=CC=N1)CSC2=CC(=NC3=NNN=C23)N.C1=CC(=NC(=C1)CSC2=CC(=NC3=NNN=C23)N)CO

DOS

IR

Vibrations