Geometry & MOs

Info

ID:

222770

PubChem CID:

85332437

Reduced:

ClNO7C27H38 (1)

Stoich.:

ABC7D27E38 (1)

Weight, g/mol:

529.11471

ΔHf, kcal/mol:

-287.13

Dipole, Da:

7.85

IP(EA), eV:

 -9.38(-0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-2,3,3a,6,7,7a-hexahydro-1H-pyrazolo[3,4-d]pyrimidin-5-yl)ethanone

Drug info:

PubChemData

Smile

CC1C(C(C(=O)C(C(CC(=O)OC(CC=C(CCO1)C)C(=CC2=COC(=N2)C)Cl)O)(C)C)CC=C)O

DOS

IR

Vibrations