Geometry & MOs

Info

ID:	426733
PubChem CID:	135153614
Reduced:	S2N3F5H6C11 (1)
Stoich.:	A2B3C5D6E11 (1)
Weight, g/mol:	563.184781
ΔH_f, kcal/mol:	-158.99
Dipole, Da:	3.41
IP(EA), eV:	-9.33(-2.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[2-methylpropyl-(1-methylsulfonylpiperidin-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)NC(=S)C2=C(N=NS2)C(F)F)C(F)(F)F

DOS

IR

Vibrations