Geometry & MOs

Info

ID:

298417

PubChem CID:

117649355

Reduced:

N3H35C54 (1)

Stoich.:

A3B35C54 (1)

Weight, g/mol:

443.153286

ΔHf, kcal/mol:

246.08

Dipole, Da:

3.2

IP(EA), eV:

 -8.0(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[3-[2-[4-(fluoromethyl)phenyl]ethynyl]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=CC=C2)N3C4=C(C=C(C=C4)C5=CC6=C(C=C5)C7=CC=CC=C7N6C8=CC9=C(C=C8)N(C1=CC=CC=C19)C1=CC=CC=C1)C1=CC=CC=C13

DOS

IR

Vibrations