Geometry & MOs

Info

ID:

334044

PubChem CID:

127252596

Reduced:

ClN3O10H28C34 (1)

Stoich.:

AB3C10D28E34 (1)

Weight, g/mol:

482.162391

ΔHf, kcal/mol:

-301.26

Dipole, Da:

5.93

IP(EA), eV:

 -9.02(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,9R)-11-[(2S)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

Drug info:

PubChemData

Smile

C[C@@H]1CC2=C(C(C3=C(N2)N(C(=O)N(C3=O)C)C)C4=CC=C(O4)C5=CC=C(C=C5)C(=O)O)C(=O)[C@]16C(=O)C7=C(O6)C(=C(C=C7OC)OC)Cl

DOS

IR

Vibrations