15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxylic acid

• ChemBase ID: 211655
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: C12(c3c(nc4c(n3)cccc4)C(C1(C)C)CC2)C(=O)O
• Canonical SMILES: OC(=O)C12CCC(C2(C)C)c2c1nc1ccccc1n2
• InChI: InChI=1S/C16H16N2O2/c1-15(2)9-7-8-16(15,14(19)20)13-12(9)17-10-5-3-4-6-11(10)18-13/h3-6,9H,7-8H2,1-2H3,(H,19,20)
• InChIKey: BQKUSHXRZXVBJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15,15-dimethyl-3,10-diazatetracyclo[10.2.1.0^2,^1^1.0^4,^9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxylic acid
• IUPAC Traditional name: 15,15-dimethyl-3,10-diazatetracyclo[10.2.1.0^2,^1^1.0^4,^9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxylic acid

Database IDs

• PubChem SID: 164267565
• PubChem CID: 3159343

CALCULATED PROPERTIES

• Acid pKa: 4.0341115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5342236
• LogD (pH = 7.4): -0.12794054
• Log P: 3.0116155
• Molar Refractivity: 72.0727 cm^3
• Polarizability: 29.834112 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds