1-chloro-4-hydroxy-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 181855
• Molecular Formular: C14H7ClO3
• Molecular Mass: 258.65658
• Monoisotopic Mass: 258.00837176
• SMILES: c12c(C(=O)c3c(C1=O)cccc3)c(ccc2Cl)O
• Canonical SMILES: Clc1ccc(c2c1C(=O)c1ccccc1C2=O)O
• InChI: InChI=1S/C14H7ClO3/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,16H
• InChIKey: TUZZWPYZPHNFJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-hydroxy-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1-chloro-4-hydroxyanthracene-9,10-dione

Database IDs

• PubChem SID: 164237765
• PubChem CID: 66510

CALCULATED PROPERTIES

• Acid pKa: 9.037234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8690605
• LogD (pH = 7.4): 3.8593662
• Log P: 3.8691854
• Molar Refractivity: 67.9367 cm^3
• Polarizability: 25.802593 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds