Geometry & MOs

Info

ID:

219238

PubChem CID:

85096673

Reduced:

BrN2O5H19C22 (1)

Stoich.:

AB2C5D19E22 (1)

Weight, g/mol:

471.105132

ΔHf, kcal/mol:

-27.34

Dipole, Da:

4.04

IP(EA), eV:

 -9.31(-1.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[11-methyl-10-(3-methylbut-2-enyl)-6-(trifluoromethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl] trifluoromethanesulfonate

Drug info:

PubChemData

Smile

CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C([N+](=O)[O-])Br)C

DOS

IR

Vibrations