3-(4-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}benzenesulfonyl)propanoic acid

• ChemBase ID: 384958
• Molecular Formular: C16H15N3O4S
• Molecular Mass: 345.373
• Monoisotopic Mass: 345.07832698
• SMILES: S(=O)(=O)(c1ccc(c2c3c(nc(c2)N)[nH]cc3)cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCS(=O)(=O)c1ccc(cc1)c1cc(N)nc2c1cc[nH]2
• InChI: InChI=1S/C16H15N3O4S/c17-14-9-13(12-5-7-18-16(12)19-14)10-1-3-11(4-2-10)24(22,23)8-6-15(20)21/h1-5,7,9H,6,8H2,(H,20,21)(H3,17,18,19)
• InChIKey: SLARJYLXEZFELK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}benzenesulfonyl)propanoic acid
• IUPAC Traditional name: 3-(4-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}benzenesulfonyl)propanoic acid
• Synonyms: 3-{[4-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7243857
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.4556102
• LogD (pH = 7.4): -1.56079
• Log P: -0.38959447
• Molar Refractivity: 89.7949 cm^3
• Polarizability: 36.23275 Å^3
• Polar Surface Area: 126.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.26
• LOG S: -2.4
• Polar Surface Area: 126.14 Å^2
• Rotatable Bonds: 5