Molecule

ID:113920

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂O
Molecular Mass
254.36668
Exact Mass
254.16706532
Charge
0
InChI
InChI=1S/C18H22O/c19-17(16-4-2-1-3-5-16)12-18-9-13-6-14(10-18)8-15(7-13)11-18/h1-5,13-15H,6-12H2
InChIKey
YRBSXKFXIFONEN-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)CC12CC3CC(C2)CC(C1)C3
Isomeric Smiles
C12(CC(=O)c3ccccc3)CC3CC(C1)CC(C2)C3
Calculated Properties
JChem
Acid pKa
17.75885
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.0666494
LogD (pH = 7.4)
4.0666494
Log P
4.0666494
Molar Refractivity
76.7546
Polarizability
30.317966
Polar Surface Area
17.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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