Geometry & MOs

Info

ID:	431901
PubChem CID:	135172022
Reduced:	SN3O3C22H33 (1)
Stoich.:	AB3C3D22E33 (1)
Weight, g/mol:	459.22887
ΔH_f, kcal/mol:	-119.48
Dipole, Da:	5.28
IP(EA), eV:	-8.5(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 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=CN=C(S2)CO

DOS

IR

Vibrations