Geometry & MOs

Info

ID:	49658
PubChem CID:	11533484
Reduced:	ClF3O3H8C12 (1)
Stoich.:	AB3C3D8E12 (1)
Weight, g/mol:	467.314792
ΔH_f, kcal/mol:	-259.33
Dipole, Da:	4.13
IP(EA), eV:	-9.55(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid

Drug info:

PubChemData

Smile

CC1=CC(=CC2=C1O[C@H](C(=C2)C(=O)O)C(F)(F)F)Cl

DOS

IR

Vibrations