Geometry & MOs

Info

ID:

222884

PubChem CID:

85332895

Reduced:

SO4N6C30H40 (1)

Stoich.:

AB4C6D30E40 (1)

Weight, g/mol:

588.217319

ΔHf, kcal/mol:

-108.48

Dipole, Da:

10.07

IP(EA), eV:

 -9.25(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-chloro-4-[2-(1,1-dioxothiolan-2-yl)ethoxy]-2-oxo-N-pyrimidin-4-yl-3-(3,4,5-trimethylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-6-carboxamide

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC1(CC1)C#N)NC(=O)C2=CC=C(C=C2)C3=CSC(=N3)CN4CCN(CC4)C(=O)OC(C)(C)C

DOS

IR

Vibrations