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)propanoic acid

• ChemBase ID: 217129
• Molecular Formular: C21H14N2O4
• Molecular Mass: 358.34686
• Monoisotopic Mass: 358.09535694
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)O)C)ccn4)cccc3
• Canonical SMILES: CC(C(=O)O)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C21H14N2O4/c1-11(21(25)26)27-12-6-7-17-16(10-12)14-8-9-22-18-13-4-2-3-5-15(13)20(24)23(17)19(14)18/h2-11H,1H3,(H,25,26)
• InChIKey: CKMPVZQEDXAHJK-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)propanoic acid
• IUPAC Traditional 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)propanoic acid

Database IDs

• PubChem SID: 164273039
• PubChem CID: 16407250

CALCULATED PROPERTIES

• Acid pKa: 3.9167295
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1705627
• LogD (pH = 7.4): -0.31849524
• Log P: 2.392151
• Molar Refractivity: 97.004 cm^3
• Polarizability: 40.99293 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