Geometry & MOs

Info

ID:	314101
PubChem CID:	126620400
Reduced:	SN3O5C12H13 (1)
Stoich.:	AB3C5D12E13 (1)
Weight, g/mol:	579.110707
ΔH_f, kcal/mol:	-121.39
Dipole, Da:	2.65
IP(EA), eV:	-8.8(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-[6-[3-[2-[4-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-5-yl]ethyl]phenoxy]pyridin-3-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

Drug info:

PubChemData

Smile

COC1=CC(=CC2=C1OCO2)C3=NC(=NN3)SCC(O)O

DOS

IR

Vibrations