Geometry & MOs

Info

ID:	431897
PubChem CID:	135172018
Reduced:	SF3O4N5C26H36 (1)
Stoich.:	AB3C4D5E26F36 (1)
Weight, g/mol:	451.25834
ΔH_f, kcal/mol:	-287.64
Dipole, Da:	5.37
IP(EA), eV:	-8.95(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (3R)-3-[3-[(5-cyanopyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate

Drug info:

PubChemData

Smile

CC(C)CN(C1CCN(CC1)C(=O)COC)C2=C(C=C(C=C2)C(C)CC(=O)OC)NC3=NC(=NS3)C(F)(F)F

DOS

IR

Vibrations