Geometry & MOs

Info

ID:

440807

PubChem CID:

135231579

Reduced:

O2F3N5H10C12 (1)

Stoich.:

A2B3C5D10E12 (1)

Weight, g/mol:

418.211724

ΔHf, kcal/mol:

-101.98

Dipole, Da:

2.69

IP(EA), eV:

 -9.59(-1.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R)-2-[15-ethynyl-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-(2-methylpropyl)-1,3-oxazolidine

Drug info:

PubChemData

Smile

CC1NNC(=N1)C2=NC(=NO2)C3=CC=C(C=C3)OC(F)(F)F

DOS

IR

Vibrations