6-{6-[(carboxymethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-5-chloropyridine-3-carboxylic acid

• ChemBase ID: 421176
• Molecular Formular: C15H11ClN4O4
• Molecular Mass: 346.72524
• Monoisotopic Mass: 346.04688253
• SMILES: c1(c2ncc(C(=O)O)cc2Cl)c2c(nc(c1)NCC(=O)O)[nH]cc2
• Canonical SMILES: OC(=O)CNc1nc2[nH]ccc2c(c1)c1ncc(cc1Cl)C(=O)O
• InChI: InChI=1S/C15H11ClN4O4/c16-10-3-7(15(23)24)5-19-13(10)9-4-11(18-6-12(21)22)20-14-8(9)1-2-17-14/h1-5H,6H2,(H,21,22)(H,23,24)(H2,17,18,20)
• InChIKey: VXNZRPZGIKFHSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{6-[(carboxymethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-5-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-{6-[(carboxymethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-5-chloropyridine-3-carboxylic acid
• Synonyms: 6-{6-[(carboxymethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-5-chloronicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2424471
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.6313564
• LogD (pH = 7.4): -4.6721845
• Log P: 0.22194162
• Molar Refractivity: 86.2004 cm^3
• Polarizability: 33.64641 Å^3
• Polar Surface Area: 128.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: 1.54
• LOG S: -2.65
• Polar Surface Area: 128.2 Å^2
• Rotatable Bonds: 5