1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-12-ylmethanol hydrochloride

• ChemBase ID: 186599
• Molecular Formular: C15H19ClN2O
• Molecular Mass: 278.77716
• Monoisotopic Mass: 278.11859092
• SMILES: n12c3c(c4c1ccc(c4)CO)CCCC3NCC2.Cl
• Canonical SMILES: OCc1ccc2c(c1)c1CCCC3c1n2CCN3.Cl
• InChI: InChI=1S/C15H18N2O.ClH/c18-9-10-4-5-14-12(8-10)11-2-1-3-13-15(11)17(14)7-6-16-13;/h4-5,8,13,16,18H,1-3,6-7,9H2;1H
• InChIKey: FYSCWRDUCDNBCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-12-ylmethanol hydrochloride
• IUPAC Traditional name: 1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-12-ylmethanol hydrochloride

Database IDs

• PubChem SID: 164242509
• PubChem CID: 52993470

CALCULATED PROPERTIES

• Acid pKa: 14.91842
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0706974
• LogD (pH = 7.4): 0.5515433
• Log P: 1.8239521
• Molar Refractivity: 72.1954 cm^3
• Polarizability: 28.97688 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds