2-{3-oxo-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-2-yl}acetic acid

• ChemBase ID: 28607
• Molecular Formular: C13H9NO3
• Molecular Mass: 227.21546
• Monoisotopic Mass: 227.05824315
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)c2c3c1cccc3ccc2
• InChI: InChI=1S/C13H9NO3/c15-11(16)7-14-10-6-2-4-8-3-1-5-9(12(8)10)13(14)17/h1-6H,7H2,(H,15,16)
• InChIKey: CXOJEFXQICMXBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-oxo-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-2-yl}acetic acid
• IUPAC Traditional name: {3-oxo-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-2-yl}acetic acid
• Synonyms: (2-Oxobenzo[cd]indol-1(2H)-yl)acetic acid

Database IDs

• MDL Number: MFCD00522142
• PubChem SID: 160991914
• PubChem CID: 723282

CALCULATED PROPERTIES

• Acid pKa: 3.8464875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23389968
• LogD (pH = 7.4): -1.8170041
• Log P: 1.4234109
• Molar Refractivity: 61.1842 cm^3
• Polarizability: 24.309227 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false