2-[6-oxo-3-(thiomorpholin-4-yl)-1,6-dihydropyridazin-1-yl]acetic acid

• ChemBase ID: 120970
• Molecular Formular: C10H13N3O3S
• Molecular Mass: 255.29352
• Monoisotopic Mass: 255.06776229
• SMILES: n1(nc(N2CCSCC2)ccc1=O)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(ccc1=O)N1CCSCC1
• InChI: InChI=1S/C10H13N3O3S/c14-9-2-1-8(11-13(9)7-10(15)16)12-3-5-17-6-4-12/h1-2H,3-7H2,(H,15,16)
• InChIKey: PYXXJUUOUZZGJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-oxo-3-(thiomorpholin-4-yl)-1,6-dihydropyridazin-1-yl]acetic acid
• IUPAC Traditional name: [6-oxo-3-(thiomorpholin-4-yl)pyridazin-1-yl]acetic acid
• Synonyms: 2-(6-oxo-3-thiomorpholinopyridazin-1(6H)-yl)acetic acid

Database IDs

• PubChem SID: 162215323
• PubChem CID: 60179947

CALCULATED PROPERTIES

• Acid pKa: 3.7656724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.277245
• LogD (pH = 7.4): -3.8196115
• Log P: -0.5417288
• Molar Refractivity: 65.2413 cm^3
• Polarizability: 24.20983 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true