Geometry & MOs

Info

ID:	426676
PubChem CID:	135153288
Reduced:	SN2F3O3H17C21 (1)
Stoich.:	AB2C3D3E17F21 (1)
Weight, g/mol:	437.24269
ΔH_f, kcal/mol:	-194.42
Dipole, Da:	6.91
IP(EA), eV:	-8.99(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[3-[(6-cyanopyridazin-3-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)NC(=O)NC2=CC=CC=C2)OC3=CC=C(C=C3)S(=O)C(F)(F)F

DOS

IR

Vibrations