10-(3-chloropropanoyl)-10H-5λ4,10-phenothiazin-5-one

• ChemBase ID: 124476
• Molecular Formular: C15H12ClNO2S
• Molecular Mass: 305.77928
• Monoisotopic Mass: 305.02772731
• SMILES: S1(=O)c2c(N(c3c1cccc3)C(=O)CCCl)cccc2
• Canonical SMILES: ClCCC(=O)N1c2ccccc2S(=O)c2c1cccc2
• InChI: InChI=1S/C15H12ClNO2S/c16-10-9-15(18)17-11-5-1-3-7-13(11)20(19)14-8-4-2-6-12(14)17/h1-8H,9-10H2
• InChIKey: YNDKGSVLIXZIPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(3-chloropropanoyl)-10H-5λ^4,10-phenothiazin-5-one
• IUPAC Traditional name: 10-(3-chloropropanoyl)-5λ^4,10-phenothiazin-5-one
• Synonyms: 3-chloro-1-(5-oxido-10H-phenothiazin-10-yl)propan-1-one

Database IDs

• PubChem SID: 162218829
• PubChem CID: 50878122

CALCULATED PROPERTIES

• Acid pKa: 17.629349
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3486989
• LogD (pH = 7.4): 2.3486989
• Log P: 2.3486989
• Molar Refractivity: 81.2649 cm^3
• Polarizability: 31.47993 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true