Geometry & MOs

Info

ID:

328390

PubChem CID:

126705748

Reduced:

N3S3O10C21H33 (1)

Stoich.:

A3B3C10D21E33 (1)

Weight, g/mol:

749.176059

ΔHf, kcal/mol:

-383.88

Dipole, Da:

8.77

IP(EA), eV:

 -9.36(-1.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-3-yl]pyrazol-1-yl]piperidin-1-yl]-4-methyldocosa-4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21-octadecaen-1-one

Drug info:

PubChemData

Smile

CCN[C@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)/N=C/C(C)OC(=O)C(C)OC(=O)C(C)O)CCCOC

DOS

IR

Vibrations