2-{2-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]acetamido}acetic acid

• ChemBase ID: 224333
• Molecular Formular: C14H14N4O5
• Molecular Mass: 318.28476
• Monoisotopic Mass: 318.09641957
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C14H14N4O5/c19-11(16-7-13(21)22)6-15-12(20)8-18-14(23)10-4-2-1-3-9(10)5-17-18/h1-5H,6-8H2,(H,15,20)(H,16,19)(H,21,22)
• InChIKey: KUUKSKOQHSLQLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[2-(1-oxophthalazin-2-yl)acetamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164280243
• PubChem CID: 51052300

CALCULATED PROPERTIES

• Acid pKa: 3.4564853
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.5524867
• LogD (pH = 7.4): -4.9069557
• Log P: -1.5190182
• Molar Refractivity: 78.7658 cm^3
• Polarizability: 29.170542 Å^3
• Polar Surface Area: 128.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds