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

• ChemBase ID: 187343
• Molecular Formular: C14H17ClN2O
• Molecular Mass: 264.75058
• Monoisotopic Mass: 264.10294085
• SMILES: n12c3c(c4c1ccc(c4)O)CCCC3NCC2.Cl
• Canonical SMILES: Oc1ccc2c(c1)c1CCCC3c1n2CCN3.Cl
• InChI: InChI=1S/C14H16N2O.ClH/c17-9-4-5-13-11(8-9)10-2-1-3-12-14(10)16(13)7-6-15-12;/h4-5,8,12,15,17H,1-3,6-7H2;1H
• InChIKey: LEDPVEXJFQGXKT-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-ol 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-ol hydrochloride

Database IDs

• PubChem SID: 164243253
• PubChem CID: 45926606

CALCULATED PROPERTIES

• Acid pKa: 9.605867
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6186435
• LogD (pH = 7.4): 0.99231476
• Log P: 2.0153456
• Molar Refractivity: 67.3604 cm^3
• Polarizability: 27.119678 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds