Geometry & MOs

Info

ID:

439583

PubChem CID:

135229359

Reduced:

O2S2N5H17C18 (1)

Stoich.:

A2B2C5D17E18 (1)

Weight, g/mol:

547.218801

ΔHf, kcal/mol:

54.73

Dipole, Da:

4.72

IP(EA), eV:

 -9.44(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-(2-methylpyridin-4-yl)-3a,4-dihydro-1H-indazol-5-yl]-1-[2-sulfanylidene-2-[1-(1,3-thiazol-2-yl)piperidin-4-yl]ethyl]pyrrolidine-3-carboxamide

Drug info:

PubChemData

Smile

C1CN(C2=C(CN1S(=O)(=O)C3=CC=CS3)C=C(C=C2)C#N)CC4=CN=CN4

DOS

IR

Vibrations