(8E)-8-(hydroxyimino)-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-6-one hydrochloride

• ChemBase ID: 215426
• Molecular Formular: C17H19ClN2O2
• Molecular Mass: 318.79796
• Monoisotopic Mass: 318.11350554
• SMILES: N12C3=C(/C(=N/O)/CC1c1c(CC2)cccc1)C(=O)CCC3.Cl
• Canonical SMILES: O/N=C/1\CC2N(C3=C1C(=O)CCC3)CCc1c2cccc1.Cl
• InChI: InChI=1S/C17H18N2O2.ClH/c20-16-7-3-6-14-17(16)13(18-21)10-15-12-5-2-1-4-11(12)8-9-19(14)15;/h1-2,4-5,15,21H,3,6-10H2;1H/b18-13+
• InChIKey: ZHNDAYYAEUYLRQ-PUBYZPQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8E)-8-(hydroxyimino)-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11,13,15-tetraen-6-one hydrochloride
• IUPAC Traditional name: (8E)-8-(hydroxyimino)-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11,13,15-tetraen-6-one hydrochloride

Database IDs

• PubChem SID: 164271336
• PubChem CID: 44667726

CALCULATED PROPERTIES

• Acid pKa: 10.927255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1923196
• LogD (pH = 7.4): 2.520083
• Log P: 2.5265296
• Molar Refractivity: 82.2936 cm^3
• Polarizability: 30.7026 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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