Geometry & MOs

Info

ID:	431842
PubChem CID:	135171956
Reduced:	SO2N4C26H34 (1)
Stoich.:	AB2C4D26E34 (1)
Weight, g/mol:	450.263091
ΔH_f, kcal/mol:	-35.01
Dipole, Da:	8.1
IP(EA), eV:	-8.68(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)CN(CC(C)C)C1=C(C=C(C=C1)C(C)CC(=O)O)NC2=NC(=CS2)C3=CC=NC=C3

DOS

IR

Vibrations