Geometry & MOs

Info

ID:	425060
PubChem CID:	135124999
Reduced:	ON6F8H16C19 (1)
Stoich.:	AB6C8D16E19 (1)
Weight, g/mol:	522.215472
ΔH_f, kcal/mol:	-345.34
Dipole, Da:	5.5
IP(EA), eV:	-9.68(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[4-[[(1R)-5-cyano-4-[6-(oxan-4-yloxy)pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid

Drug info:

PubChemData

Smile

C[C@]1(CO[C@@](C(=N1)N)(C)C(F)(F)F)C2=C(C=CC(=N2)/C=C(/C3=NC=C(N=C3N)C(F)(F)F)\F)F

DOS

IR

Vibrations