Geometry & MOs

Info

ID:	431903
PubChem CID:	135172024
Reduced:	SO2N5C20H31 (1)
Stoich.:	AB2C5D20E31 (1)
Weight, g/mol:	459.22887
ΔH_f, kcal/mol:	-53.19
Dipole, Da:	8.38
IP(EA), eV:	-8.44(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (3R)-3-[3-[(6-chloropyridin-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=NN=C(S2)N

DOS

IR

Vibrations