Geometry & MOs

Info

ID:	432057
PubChem CID:	135172189
Reduced:	ClN3O3C25H34 (1)
Stoich.:	AB3C3D25E34 (1)
Weight, g/mol:	491.235098
ΔH_f, kcal/mol:	-123.53
Dipole, Da:	5.65
IP(EA), eV:	-8.54(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3R)-3-[5-[(5-chloropyridin-2-yl)amino]-2-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=N1)NC2=C(C=CC(=C2)[C@H](C)CC(=O)O)N(CC(C)C)C3CCOCC3)Cl

DOS

IR

Vibrations