Geometry & MOs

Info

ID:

62924

PubChem CID:

26737652

Reduced:

O2Cl3N5H12C21 (1)

Stoich.:

A2B3C5D12E21 (1)

Weight, g/mol:

489.186198

ΔHf, kcal/mol:

51.47

Dipole, Da:

1.5

IP(EA), eV:

 -9.42(-1.68)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

N-(2-amino-4,5-difluorophenyl)-7-fluoro-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=CC=N3)C(=O)NNC(=O)C4=NC=C(C(=C4Cl)Cl)Cl

DOS

IR

Vibrations