2-({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-nonaen-5-yl}oxy)acetic acid

• ChemBase ID: 217352
• Molecular Formular: C20H12N2O4
• Molecular Mass: 344.32028
• Monoisotopic Mass: 344.07970687
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)O)ccn4)cccc3
• Canonical SMILES: OC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C20H12N2O4/c23-17(24)10-26-11-5-6-16-15(9-11)13-7-8-21-18-12-3-1-2-4-14(12)20(25)22(16)19(13)18/h1-9H,10H2,(H,23,24)
• InChIKey: UGTUTGCDLCTGAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({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-nonaen-5-yl}oxy)acetic 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-nonaen-5-yl}oxy)acetic acid

Database IDs

• PubChem SID: 164273262
• PubChem CID: 8016723

CALCULATED PROPERTIES

• Acid pKa: 3.9109528
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.58236885
• LogD (pH = 7.4): -0.8949472
• Log P: 1.8424236
• Molar Refractivity: 92.5101 cm^3
• Polarizability: 39.147015 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds