Geometry & MOs

Info

ID:	432119
PubChem CID:	135172251
Reduced:	SF3O3N4C22H31 (1)
Stoich.:	AB3C3D4E22F31 (1)
Weight, g/mol:	454.258006
ΔH_f, kcal/mol:	-250.12
Dipole, Da:	7.69
IP(EA), eV:	-9.12(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[3-[(6-carbamoylpyridin-3-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid

Drug info:

PubChemData

Smile

CC[C@H](C)CN(C[C@@H](C)OC)C1=C(C=C(C=C1)[C@H](C)CC(=O)O)NC2=NC(=NS2)C(F)(F)F

DOS

IR

Vibrations