Geometry & MOs

Info

ID:

299631

PubChem CID:

117688215

Reduced:

ClF2N3O4H14C19 (1)

Stoich.:

AB2C3D4E14F19 (1)

Weight, g/mol:

455.175302

ΔHf, kcal/mol:

-174.19

Dipole, Da:

8.44

IP(EA), eV:

 -9.18(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

4-[2-[[(3Z)-3-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexa-2,4-dien-1-ylidene)-5-sulfanylidene-1,2,4-triazolidin-4-yl]methyl]phenyl]morpholin-4-ium-4-carbaldehyde

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C(CC(=O)O)NC(=O)C2=CC(=O)N(N2)C3=C(C=C(C=C3)F)F)Cl

DOS

IR

Vibrations