Geometry & MOs

Info

ID:

146466

PubChem CID:

53694805

Reduced:

ClS2N6O10C51H59 (1)

Stoich.:

AB2C6D10E51F59 (1)

Weight, g/mol:

500.267508

ΔHf, kcal/mol:

-312.0

Dipole, Da:

10.95

IP(EA), eV:

 -8.44(-1.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5,6-dimethoxy-2-[[1-[2-(4-phenylmethoxyphenyl)ethyl]piperidin-3-yl]methyl]isoindol-1-ol

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)N(C2CCCC2)C(=O)OC(C(=O)C(C)(C)C)C(=O)NC3=C(C=CC(=C3)NS(=O)(=O)C4=CC(=C(C=C4)O)NS(=O)(=O)C)Cl)C=C(C#N)C5=NC6=C(O5)C=CC(=C6)C(C)(C)CC(C)(C)C

DOS

IR

Vibrations