Geometry & MOs

Info

ID:	426691
PubChem CID:	135153378
Reduced:	F3O3N4C23H31 (1)
Stoich.:	A3B3C4D23E31 (1)
Weight, g/mol:	334.225643
ΔH_f, kcal/mol:	-260.79
Dipole, Da:	8.15
IP(EA), eV:	-8.16(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid

Drug info:

PubChemData

Smile

C[C@H](CC(=O)O)C1=CC(=C(C=C1)N(CC(C)C)C2CCOCC2)NC3=NC=C(N3)C(F)(F)F

DOS

IR

Vibrations