Geometry & MOs

Info

ID:

146822

PubChem CID:

53755411

Reduced:

SN5O6C19H19 (1)

Stoich.:

AB5C6D19E19 (1)

Weight, g/mol:

556.179015

ΔHf, kcal/mol:

-83.51

Dipole, Da:

8.44

IP(EA), eV:

 -9.25(-1.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[7-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]methyl]dodecane-1-sulfonamide

Drug info:

PubChemData

Smile

CC1=NC(=C(C(C1C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C3=NN=C(O3)SCC(=O)N)C

DOS

IR

Vibrations