Geometry & MOs

Info

ID:	432008
PubChem CID:	135172136
Reduced:	SF3O4N5C30H36 (1)
Stoich.:	AB3C4D5E30F36 (1)
Weight, g/mol:	519.191581
ΔH_f, kcal/mol:	-259.47
Dipole, Da:	3.5
IP(EA), eV:	-8.7(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)CN(C1CCN(CC1)C(=O)OC(C)(C)C)C2=C(C=C(C=C2)C3=CC=CC=C3C(=O)O)NC4=NC(=NS4)C(F)(F)F

DOS

IR

Vibrations