Geometry & MOs

Info

ID:	431614
PubChem CID:	135171702
Reduced:	ClOH9C20 (1)
Stoich.:	ABC9D20 (1)
Weight, g/mol:	493.255226
ΔH_f, kcal/mol:	264.77
Dipole, Da:	13.44
IP(EA), eV:	-7.56(-3.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C#CC3=CC4=C(C=C23)OC5=C4C=C(C=C5)Cl

DOS

IR

Vibrations