Geometry & MOs

Info

ID:

223746

PubChem CID:

85335516

Reduced:

N4O4F6H18C23 (1)

Stoich.:

A4B4C6D18E23 (1)

Weight, g/mol:

528.217284

ΔHf, kcal/mol:

-380.48

Dipole, Da:

10.1

IP(EA), eV:

 -10.09(-1.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(4-fluorophenyl)methyl]-7-[[(2-hydroxy-2-phenylethyl)-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

Drug info:

PubChemData

Smile

CC12CC(C(O1)(C3C2C(=O)N(C3=O)C4=CC(=C(C=C4)C#N)C(F)(F)F)C)OC5=C(C=NN5C)C(F)(F)F

DOS

IR

Vibrations