Geometry & MOs

Info

ID:

128626

PubChem CID:

51052425

Reduced:

N3O6C32H37 (1)

Stoich.:

A3B6C32D37 (1)

Weight, g/mol:

581.05619

ΔHf, kcal/mol:

-163.08

Dipole, Da:

8.19

IP(EA), eV:

 -8.44(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(11S,12R,16S)-14-(4-bromophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

Drug info:

PubChemData

Smile

CC1CC2=C(O1)C=CC(=C2)/C(=C\3/C(N(C(=O)C3=O)CCCN4C=CN=C4)C5=CC(=C(C=C5)OCCC(C)C)OC)/O

DOS

IR

Vibrations