Geometry & MOs

Info

ID:

181736

PubChem CID:

76786316

Reduced:

ClN3O4C37H46 (1)

Stoich.:

AB3C4D37E46 (1)

Weight, g/mol:

660.326931

ΔHf, kcal/mol:

-122.92

Dipole, Da:

6.57

IP(EA), eV:

 -7.92(-0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[5-(3,5-difluorophenyl)sulfonyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-[methyl(2-piperidin-1-ylethyl)amino]-2-(oxan-4-ylamino)phenyl]ethanone

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=C2CC(=O)N(C(C2=C1)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)N(C)CC5CCC(CC5)N6CCOCC6)OC

DOS

IR

Vibrations