2-[(E)-N-[(1S,13S)-tricyclo[7.3.1.02,7]tridec-2(7)-en-13-yl]carboximidoyl]phenol

• ChemBase ID: 182486
• Molecular Formular: C20H25NO
• Molecular Mass: 295.4186
• Monoisotopic Mass: 295.19361443
• SMILES: C12=C(CC3[C@H](/N=C/c4c(O)cccc4)[C@H]1CCC3)CCCC2
• Canonical SMILES: Oc1ccccc1/C=N/[C@H]1C2CCC[C@H]1C1=C(C2)CCCC1
• InChI: InChI=1S/C20H25NO/c22-19-11-4-2-7-16(19)13-21-20-15-8-5-10-18(20)17-9-3-1-6-14(17)12-15/h2,4,7,11,13,15,18,20,22H,1,3,5-6,8-10,12H2/b21-13+/t15?,18-,20-/m0/s1
• InChIKey: USZLVICCEDTGEY-PKOPZLJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-N-[(1S,13S)-tricyclo[7.3.1.0^2,^7]tridec-2(7)-en-13-yl]carboximidoyl]phenol
• IUPAC Traditional name: 2-[(E)-N-[(1S,13S)-tricyclo[7.3.1.0^2,^7]tridec-2(7)-en-13-yl]carboximidoyl]phenol

Database IDs

• PubChem SID: 164238396
• PubChem CID: 16395463

CALCULATED PROPERTIES

• Acid pKa: 8.884133
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9656491
• LogD (pH = 7.4): 4.6412034
• Log P: 4.6787915
• Molar Refractivity: 91.4133 cm^3
• Polarizability: 35.03203 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds