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

• ChemBase ID: 192397
• Molecular Formular: C14H10ClNO6
• Molecular Mass: 323.6853
• Monoisotopic Mass: 323.01966473
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)Cl)NC(CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CC(C(=O)O)NC1=C(Cl)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C14H10ClNO6/c15-10-11(16-8(14(21)22)5-9(17)18)13(20)7-4-2-1-3-6(7)12(10)19/h1-4,8,16H,5H2,(H,17,18)(H,21,22)
• InChIKey: VGPPESKSRIAVNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248307
• PubChem CID: 5135238

CALCULATED PROPERTIES

• Acid pKa: 3.3302753
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.2541332
• LogD (pH = 7.4): -5.290183
• Log P: 0.5649477
• Molar Refractivity: 75.9879 cm^3
• Polarizability: 28.457739 Å^3
• Polar Surface Area: 120.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds