Geometry & MOs

Info

ID:

301438

PubChem CID:

123080779

Reduced:

SCl2O2N4H22C25 (1)

Stoich.:

AB2C2D4E22F25 (1)

Weight, g/mol:

509.092453

ΔHf, kcal/mol:

67.09

Dipole, Da:

2.18

IP(EA), eV:

 -9.02(-1.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4Z)-4-[[[3-[(3-chlorophenyl)methylsulfanyl]-5-(2-phenylethyl)-1,2,4-triazol-4-yl]amino]methylidene]-5-hydroxy-2-nitrocyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

COC1=C/C(=C/NN2C(=NN=C2SCC3=CC(=CC=C3)Cl)CCC4=CC=CC=C4)/C=C(C1=O)Cl

DOS

IR

Vibrations