Molecule

ID:88697

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O₂
Molecular Mass
206.28082
Exact Mass
206.13067982
Charge
0
InChI
InChI=1S/C13H18O2/c14-13(15)11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2,(H,14,15)
InChIKey
ZVSXKFNTWOIGJI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCCCc1ccccc1
Isomeric Smiles
O=C(CCCCCCc1ccccc1)O
Calculated Properties
JChem
Acid pKa
4.8272986
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0780685
LogD (pH = 7.4)
1.3054817
Log P
3.8338375
Molar Refractivity
60.3706
Polarizability
23.652958
Polar Surface Area
37.3
Rotatable Bonds
7
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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