19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxylic acid

• ChemBase ID: 216883
• Molecular Formular: C19H10N2O3
• Molecular Mass: 314.2943
• Monoisotopic Mass: 314.06914219
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)O)cccc3
• Canonical SMILES: OC(=O)c1nc2c3ccccc3c(=O)n3c2c(c1)c1ccccc31
• InChI: InChI=1S/C19H10N2O3/c22-18-12-7-2-1-6-11(12)16-17-13(9-14(20-16)19(23)24)10-5-3-4-8-15(10)21(17)18/h1-9H,(H,23,24)
• InChIKey: SDWXJAVDWZJDNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxylic acid
• IUPAC Traditional name: 19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxylic acid

Database IDs

• PubChem SID: 164272793
• PubChem CID: 8016406

CALCULATED PROPERTIES

• Acid pKa: 3.801185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3117187
• LogD (pH = 7.4): -0.17030102
• Log P: 3.15046
• Molar Refractivity: 86.8465 cm^3
• Polarizability: 36.65343 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds