Geometry & MOs

Info

ID:

225917

PubChem CID:

87246421

Reduced:

FN9O9H54C64 (1)

Stoich.:

AB9C9D54E64 (1)

Weight, g/mol:

1111.402853

ΔHf, kcal/mol:

-24.24

Dipole, Da:

18.91

IP(EA), eV:

 -7.62(-2.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(1-benzofuran-2-yl)-3-[cyclopropyl(methyl)amino]quinoxaline-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylic acid;2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid

Drug info:

PubChemData

Smile

C[C@H]1CCCN1C2=NC3=C(C=CC(=C3)C(=O)O)N=C2C4=CC5=CC=CC=C5O4.CC(C)N(C)C1=NC2=C(C=CC(=C2)C(=O)O)N=C1C3=CC4=C(O3)C=CC(=C4)F.CN(C1CC1)C2=NC3=C(C=CC(=C3)C(=O)O)N=C2C4=CC5=CC=CC=C5O4

DOS

IR

Vibrations