Molecule

ID:34699

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈O₃
Molecular Mass
234.29092
Exact Mass
234.12559444
Charge
0
InChI
InChI=1S/C14H18O3/c1-17-12-7-5-11(6-8-12)14(13(15)16)9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3,(H,15,16)
InChIKey
JKJAJSWMKTWWJS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1(CCCCC1)C(=O)O
Isomeric Smiles
C1(C(=O)O)(c2ccc(cc2)OC)CCCCC1
Calculated Properties
JChem
Acid pKa
4.290194
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1885762
LogD (pH = 7.4)
0.4521923
Log P
3.4223034
Molar Refractivity
64.9051
Polarizability
25.514652
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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