Geometry & MOs

Info

ID:	431704
PubChem CID:	135171800
Reduced:	ClN3O3C27H38 (1)
Stoich.:	AB3C3D27E38 (1)
Weight, g/mol:	491.235098
ΔH_f, kcal/mol:	-123.97
Dipole, Da:	3.94
IP(EA), eV:	-8.43(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)CN(C1CCC(CC1)OC)C2=C(C=C(C=C2)C(C)CC(=O)OC)NC3=NC=C(C=C3)Cl

DOS

IR

Vibrations