Geometry & MOs

Info

ID:

233402

PubChem CID:

89855996

Reduced:

FN7O7C24H24 (1)

Stoich.:

AB7C7D24E24 (1)

Weight, g/mol:

487.183124

ΔHf, kcal/mol:

-90.27

Dipole, Da:

16.92

IP(EA), eV:

 -8.96(-1.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-N'-(2,5-difluorophenyl)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbohydrazide

Drug info:

PubChemData

Smile

C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)NNC5=C(C=C(C=C5)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations