2-{[3,5-dichloro-4-(hydroxyperoxy)phenyl]amino}benzoic acid

• ChemBase ID: 4304
• Molecular Formular: C13H9Cl2NO5
• Molecular Mass: 330.12026
• Monoisotopic Mass: 328.98577775
• SMILES: Clc1c(OOO)c(Cl)cc(c1)Nc1ccccc1C(=O)O
• Canonical SMILES: OOOc1c(Cl)cc(cc1Cl)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C13H9Cl2NO5/c14-9-5-7(6-10(15)12(9)20-21-19)16-11-4-2-1-3-8(11)13(17)18/h1-6,16,19H,(H,17,18)
• InChIKey: SNAMTVTZDPUVRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3,5-dichloro-4-(hydroxyperoxy)phenyl]amino}benzoic acid
• IUPAC Traditional name: C13H9cl2NO5
• Synonyms: 2-[3,5-DICHLORO-4-(2-{2-[2(2-MERCAPTOETHOXY)ETHOXY]ETHOXY}ETHOXY)PHENYLAMINO]BENZOIC ACID

Database IDs

• PubChem SID: 46505426; 160967736
• PubChem CID: 4369477

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8710344
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.7117887
• LogD (pH = 7.4): 2.1169245
• Log P: 5.3454175
• Molar Refractivity: 76.0913 cm^3
• Polarizability: 29.369007 Å^3
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.38
• LOG S: -4.21
• Solubility (Water): 2.05e-02 g/l

DETAILS

DrugBank - DB04756

Drug information: experimental