10H-5λ6,10-phenothiazine-5,5-dione

• ChemBase ID: 123502
• Molecular Formular: C12H9NO2S
• Molecular Mass: 231.27036
• Monoisotopic Mass: 231.03539953
• SMILES: S1(=O)(=O)c2c(Nc3c1cccc3)cccc2
• Canonical SMILES: O=S1(=O)c2ccccc2Nc2c1cccc2
• InChI: InChI=1S/C12H9NO2S/c14-16(15)11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)16/h1-8,13H
• InChIKey: ZAYUOSICZWFJSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10H-5λ^6,10-phenothiazine-5,5-dione
• IUPAC Traditional name: 10H-5λ^6,10-phenothiazine-5,5-dione
• Synonyms: 10H-phenothiazine 5,5-dioxide

Database IDs

• PubChem SID: 162217855
• PubChem CID: 71024

CALCULATED PROPERTIES

• Acid pKa: 13.9216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3947604
• LogD (pH = 7.4): 2.3947604
• Log P: 2.3947604
• Molar Refractivity: 62.0184 cm^3
• Polarizability: 24.791695 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true