Geometry & MOs

Info

ID:

193270

PubChem CID:

78367111

Reduced:

Cl2N2S2O3H18C26 (1)

Stoich.:

A2B2C2D3E18F26 (1)

Weight, g/mol:

474.083716

ΔHf, kcal/mol:

35.19

Dipole, Da:

4.38

IP(EA), eV:

 -8.62(-1.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[[3-chloro-2-oxo-5-(trifluoromethyl)pyridin-1-yl]methyl]-1-(4-chlorophenyl)-3-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-b]pyridin-4-one

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C=C(C2=NC(=O)C3C(=CSC3=N2)C4=CC=CS4)Cl)OCC5=CC=CC=C5Cl

DOS

IR

Vibrations