2-{3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanoic acid

• ChemBase ID: 312111
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1c(=O)c2c3c1cccc3ccc2)C
• InChI: InChI=1S/C14H11NO3/c1-8(14(17)18)15-11-7-3-5-9-4-2-6-10(12(9)11)13(15)16/h2-8H,1H3,(H,17,18)
• InChIKey: JFJNKFCRNNIBAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 838850-72-9
• MDL Number: MFCD06633017

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37224668
• LogD (pH = 7.4): -1.2289809
• Log P: 1.9921752
• Molar Refractivity: 65.6781 cm^3
• Polarizability: 26.150833 Å^3
• Polar Surface Area: 57.61 Å^2