Geometry & MOs

Info

ID:

169574

PubChem CID:

75121080

Reduced:

ClSO3N5C24H25 (1)

Stoich.:

ABC3D5E24F25 (1)

Weight, g/mol:

527.139403

ΔHf, kcal/mol:

17.86

Dipole, Da:

17.9

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.367078

Charge, e:

 0

Chem-info

IUPAC name:

6-[[2-[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazolidin-4-ium-3-yl]sulfanyl]acetyl]hydrazinyl]methylidene]-3-oxocyclohexa-1,4-dien-1-olate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2NNC([NH+]2C3=CC=C(C=C3)Cl)SCC(=O)NNC=C4C=CC(=O)C(=C4)O

DOS

IR

Vibrations