Geometry & MOs

Info

ID:

227116

PubChem CID:

87560260

Reduced:

N2S2O4C13H14 (1)

Stoich.:

A2B2C4D13E14 (1)

Weight, g/mol:

915.259929

ΔHf, kcal/mol:

-103.34

Dipole, Da:

3.22

IP(EA), eV:

 -9.11(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[[5-(benzenesulfonyl)-1-(2-chloropyridin-3-yl)pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(benzenesulfonyl)-1-(2-cyanopyridin-3-yl)pyrazol-3-yl]methyl]-N-methylcarbamate

Drug info:

PubChemData

Smile

CCC(C(=O)ON1C(=O)CCC1=O)SSC2=CC=CC=N2

DOS

IR

Vibrations