Geometry & MOs

Info

ID:

335051

PubChem CID:

127253857

Reduced:

SN6O6C34H38 (1)

Stoich.:

AB6C6D34E38 (1)

Weight, g/mol:

494.231791

ΔHf, kcal/mol:

-95.88

Dipole, Da:

6.36

IP(EA), eV:

 -8.65(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(19-oxo-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-4-yl)oxy]acetamide

Drug info:

PubChemData

Smile

CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)N[C@@H](CCSC)C(=O)NC4=NNC(=N4)C5=CC=CC=C5)OC)OC)OC

DOS

IR

Vibrations