Geometry & MOs

Info

ID:	432122
PubChem CID:	135172254
Reduced:	F3O3N4C24H31 (1)
Stoich.:	A3B3C4D24E31 (1)
Weight, g/mol:	401.24269
ΔH_f, kcal/mol:	-258.51
Dipole, Da:	6.76
IP(EA), eV:	-8.97(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(1H-1,2,4-triazol-5-ylamino)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(C=N3)C(F)(F)F

DOS

IR

Vibrations