2-[(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)amino]acetic acid

• ChemBase ID: 184190
• Molecular Formular: C12H8ClNO4
• Molecular Mass: 265.64922
• Monoisotopic Mass: 265.01418542
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)Cl)NCC(=O)O
• Canonical SMILES: OC(=O)CNC1=C(Cl)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H8ClNO4/c13-9-10(14-5-8(15)16)12(18)7-4-2-1-3-6(7)11(9)17/h1-4,14H,5H2,(H,15,16)
• InChIKey: BGVSMWPOACWRMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)amino]acetic acid
• IUPAC Traditional name: [(3-chloro-1,4-dioxonaphthalen-2-yl)amino]acetic acid

Database IDs

• PubChem SID: 164240100
• PubChem CID: 237492

CALCULATED PROPERTIES

• Acid pKa: 3.359189
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4885505
• LogD (pH = 7.4): -2.774879
• Log P: 0.63799536
• Molar Refractivity: 65.4586 cm^3
• Polarizability: 24.141205 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds