Geometry & MOs

Info

ID:	431964
PubChem CID:	135172092
Reduced:	SO2N3C23H35 (1)
Stoich.:	AB2C3D23E35 (1)
Weight, g/mol:	477.260312
ΔH_f, kcal/mol:	-89.8
Dipole, Da:	5.35
IP(EA), eV:	-8.49(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[6-(trifluoromethyl)pyridin-2-yl]amino]phenyl]butanoic acid

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C)NC2=C(C=CC(=C2)C(C)CC(=O)O)N(CC(C)C)CC(C)C

DOS

IR

Vibrations