5-hydroxy-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-19-one

• ChemBase ID: 217422
• Molecular Formular: C18H10N2O2
• Molecular Mass: 286.2842
• Monoisotopic Mass: 286.07422757
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)O)ccn4)cccc3
• Canonical SMILES: Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C18H10N2O2/c21-10-5-6-15-14(9-10)12-7-8-19-16-11-3-1-2-4-13(11)18(22)20(15)17(12)16/h1-9,21H
• InChIKey: ULANNPMYNRXRCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-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-19-one
• IUPAC Traditional name: 5-hydroxy-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-19-one

Database IDs

• PubChem SID: 164273332
• PubChem CID: 8016749

CALCULATED PROPERTIES

• Acid pKa: 9.423409
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.800388
• LogD (pH = 7.4): 2.7993536
• Log P: 2.8034613
• Molar Refractivity: 81.9432 cm^3
• Polarizability: 34.992706 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds