Geometry & MOs

Info

ID:

132544

PubChem CID:

51376876

Reduced:

NBr4H4O4C15 (1)

Stoich.:

AB4C4D4E15 (1)

Weight, g/mol:

413.315461

ΔHf, kcal/mol:

-27.29

Dipole, Da:

2.68

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.975800

Charge, e:

 0

Chem-info

IUPAC name:

12-(cyclohexylmethyl)spiro[12,14,15,16,17-pentazatetracyclo[8.7.0.02,7.013,17]heptadec-13-ene-9,1'-cyclohexane]-11-one

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(=O)[O-])N2C(=O)C3=C(C2=O)C(=C(C(=C3Br)Br)Br)Br

DOS

IR

Vibrations