Geometry & MOs

Info

ID:

134491

PubChem CID:

51705315

Reduced:

N3O3C26H28 (1)

Stoich.:

A3B3C26D28 (1)

Weight, g/mol:

466.047956

ΔHf, kcal/mol:

-81.71

Dipole, Da:

4.32

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.012379

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2R,9R,10S,11R,12S,16R)-14-phenyl-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

Drug info:

PubChemData

Smile

CCC1=CC2=C(C=C1)NC(=O)[C@@]23[C@H]4[C@@H]([C@@H]5[NH+]3CCC5)C(=O)N(C4=O)C6=CC(=CC(=C6)C)C

DOS

IR

Vibrations