Geometry & MOs

Info

ID:

334318

PubChem CID:

127252870

Reduced:

N6O8C37H44 (1)

Stoich.:

A6B8C37D44 (1)

Weight, g/mol:

516.179755

ΔHf, kcal/mol:

-194.97

Dipole, Da:

6.65

IP(EA), eV:

 -8.44(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

Drug info:

PubChemData

Smile

CC[C@@H](C)[C@@H](C(=O)NC1=NNC(=N1)C2=C(C=C(C=C2)OC)OC)NC3=CC=C4C(=CC3=O)[C@H](CCC5=CC(=C(C(=C54)OC)OC)OC)NC(=O)C

DOS

IR

Vibrations