Geometry & MOs

Info

ID:	431766
PubChem CID:	135171872
Reduced:	SF3O3N4C24H33 (1)
Stoich.:	AB3C3D4E24F33 (1)
Weight, g/mol:	494.250475
ΔH_f, kcal/mol:	-249.07
Dipole, Da:	9.73
IP(EA), eV:	-8.97(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]phenyl]butanoate

Drug info:

PubChemData

Smile

CC(C)CN(C1CCC(CC1)OC)C2=C(C=C(C=C2)C(C)CC(=O)O)NC3=NC(=NS3)C(F)(F)F

DOS

IR

Vibrations