Molecule

ID:128299

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂O₃
Molecular Mass
286.36548
Exact Mass
286.15689456
Charge
0
InChI
InChI=1S/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)
InChIKey
KHLJKRBMZVNZOC-UHFFFAOYSA-N
Canonic Smiles
CCC(C(C(=O)O)(C)C)c1ccc2c(c1)ccc(c2)OC
Isomeric Smiles
CCC(c1cc2c(cc1)cc(cc2)OC)C(C)(C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.5302186
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7051423
LogD (pH = 7.4)
1.9335699
Log P
4.7179565
Molar Refractivity
83.1051
Polarizability
33.769417
Polar Surface Area
46.53
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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