Geometry & MOs

Info

ID:

434693

PubChem CID:

135175489

Reduced:

SF2N3O7C40H51 (1)

Stoich.:

AB2C3D7E40F51 (1)

Weight, g/mol:

643.304621

ΔHf, kcal/mol:

-348.15

Dipole, Da:

4.26

IP(EA), eV:

 -8.87(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[3-pyridin-4-yl-1-[4-[4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]butoxy]phenyl]pyrazol-4-yl]-2,3-dihydroinden-1-one

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1C[C@H]2CN(C[C@H]2C1)C(=O)C(C(C3=CC(=C(C=C3)/C(=C/C=C)/C=C)OC)(F)F)NS(=O)(=O)C4=CC=C(C=C4)OCC5CCCCC5

DOS

IR

Vibrations