Molecule

ID:5129

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀O₂
Molecular Mass
268.3502
Exact Mass
268.14632988
Charge
0
InChI
InChI=1S/C18H20O2/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(20)11-7-15/h4-11,19-20H,1-3,12-13H2
InChIKey
SDDLEVPIDBLVHC-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)O
Isomeric Smiles
Oc1ccc(cc1)C1(CCCCC1)c1ccc(O)cc1
Calculated Properties
JChem
Acid pKa
9.75942
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.914932
LogD (pH = 7.4)
4.91307
Log P
4.9149556
Molar Refractivity
91.2759
Polarizability
31.387733
Polar Surface Area
40.46
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.77
LOG S
-4.28
Solubility (Water)
1.41e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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