10-propyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaene-3,4,15-triol

• ChemBase ID: 125286
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: c1c2c3c(cc1O)c1c(ccc(O)c1O)CC3N(CC2)CCC
• Canonical SMILES: CCCN1CCc2c3C1Cc1ccc(c(c1c3cc(c2)O)O)O
• InChI: InChI=1S/C19H21NO3/c1-2-6-20-7-5-12-8-13(21)10-14-17(12)15(20)9-11-3-4-16(22)19(23)18(11)14/h3-4,8,10,15,21-23H,2,5-7,9H2,1H3
• InChIKey: HLRBSTGXOFUEHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-propyl-10-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),3,5,13,15-hexaene-3,4,15-triol
• IUPAC Traditional name: 2-OH-npa
• Synonyms: 2-OH-NPA

Database IDs

• CAS Number: 79640-85-0
• PubChem SID: 162219636
• PubChem CID: 5019; 6603798
• Chemspider ID: 8244599
• Wikipedia Title: 2-OH-NPA

CALCULATED PROPERTIES

• Acid pKa: 6.3155923
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5764424
• LogD (pH = 7.4): 1.8897367
• Log P: 2.0994103
• Molar Refractivity: 91.2416 cm^3
• Polarizability: 35.90176 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true