8-oxa-12-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,13,15-heptaene-13-carboxylic acid

• ChemBase ID: 185970
• Molecular Formular: C15H9NO3
• Molecular Mass: 251.23686
• Monoisotopic Mass: 251.05824315
• SMILES: c1([nH]c2c(c1)cc1c(oc3c1cccc3)c2)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]c2c(c1)cc1c(c2)oc2c1cccc2
• InChI: InChI=1S/C15H9NO3/c17-15(18)12-6-8-5-10-9-3-1-2-4-13(9)19-14(10)7-11(8)16-12/h1-7,16H,(H,17,18)
• InChIKey: PXROSWSGJXFPIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxa-12-azatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2(7),3,5,10,13,15-heptaene-13-carboxylic acid
• IUPAC Traditional name: 8-oxa-12-azatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2(7),3,5,10,13,15-heptaene-13-carboxylic acid

Database IDs

• PubChem SID: 164241880
• PubChem CID: 3745162

CALCULATED PROPERTIES

• Acid pKa: 3.5996523
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.93190026
• LogD (pH = 7.4): -0.5155581
• Log P: 2.827593
• Molar Refractivity: 69.447 cm^3
• Polarizability: 29.833687 Å^3
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds