Geometry & MOs

Info

ID:

420737

PubChem CID:

135114742

Reduced:

OF3N5C17H20 (1)

Stoich.:

AB3C5D17E20 (1)

Weight, g/mol:

643.384603

ΔHf, kcal/mol:

-135.3

Dipole, Da:

5.36

IP(EA), eV:

 -9.1(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R,7S,10R)-4-benzyl-17-[(1,5-dimethylpyrazol-4-yl)methyl]-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone

Drug info:

PubChemData

Smile

CN(C)C1=NC(=CC(=N1)N[C@@H]2COC[C@H]2CC3=CC=NC=C3)C(F)(F)F

DOS

IR

Vibrations