10-[3-(trifluoromethyl)phenyl]-10H-phenoxazine-4,6-dicarboxylic acid

• ChemBase ID: 2422
• Molecular Formular: C21H12F3NO5
• Molecular Mass: 415.3188896
• Monoisotopic Mass: 415.06675715
• SMILES: FC(F)(F)c1cccc(N2c3cccc(c3Oc3c2cccc3C(=O)O)C(=O)O)c1
• Canonical SMILES: OC(=O)c1cccc2c1Oc1c(N2c2cccc(c2)C(F)(F)F)cccc1C(=O)O
• InChI: InChI=1S/C21H12F3NO5/c22-21(23,24)11-4-1-5-12(10-11)25-15-8-2-6-13(19(26)27)17(15)30-18-14(20(28)29)7-3-9-16(18)25/h1-10H,(H,26,27)(H,28,29)
• InChIKey: NQOOJFXBGLOGTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[3-(trifluoromethyl)phenyl]-10H-phenoxazine-4,6-dicarboxylic acid
• IUPAC Traditional name: 10-[3-(trifluoromethyl)phenyl]phenoxazine-4,6-dicarboxylic acid
• Synonyms: N-(M-Trifluoromethylphenyl) Phenoxazine-4,6-Dicarboxylic Acid

Database IDs

• PubChem SID: 160965873; 46507329
• PubChem CID: 4310

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9468548
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4706378
• LogD (pH = 7.4): -0.98298556
• Log P: 5.0148616
• Molar Refractivity: 99.8874 cm^3
• Polarizability: 36.50795 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.04
• LOG S: -4.71
• Solubility (Water): 8.17e-03 g/l

DETAILS

DrugBank - DB02698

Drug information: experimental