Geometry & MOs

Info

ID:

329584

PubChem CID:

126738612

Reduced:

N2H40C55 (1)

Stoich.:

A2B40C55 (1)

Weight, g/mol:

333.063506

ΔHf, kcal/mol:

223.79

Dipole, Da:

1.98

IP(EA), eV:

 -7.97(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-fluoro-5-[[(1S,2S)-2-fluoro-1-hydroxy-7-methylsulfanyl-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile

Drug info:

PubChemData

Smile

CC1CC=CC=C1C2=CC(=CC(=C2)C3=CC=CC=C3)N4C5=CC=CC=C5C6=C4C=C(C=C6)N(C7=CC=CC=C7)C8=CC=CC9=C8C1=CC=CC=C1C1=CC=CC=C91

DOS

IR

Vibrations