Molecule

ID:55998

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂O₃
Molecular Mass
286.36548
Exact Mass
286.15689456
Charge
0
InChI
InChI=1S/C18H22O3/c1-21-16-3-2-14(17(19)20)7-15(16)18-8-11-4-12(9-18)6-13(5-11)10-18/h2-3,7,11-13H,4-6,8-10H2,1H3,(H,19,20)
InChIKey
RWZRMETXJWTWQW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C12CC3CC(C2)CC(C1)C3)C(=O)O
Isomeric Smiles
C12(c3cc(C(=O)O)ccc3OC)CC3CC(C1)CC(C2)C3
Calculated Properties
JChem
Acid pKa
4.3534317
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6470919
LogD (pH = 7.4)
0.8983426
Log P
3.8217993
Molar Refractivity
80.4855
Polarizability
31.318996
Polar Surface Area
46.53
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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