Molecule

ID:42471

General Information
Structure
Molecular Formula
C₁₆H₁₆O₃
Molecular Mass
256.29644
Exact Mass
256.10994437
Charge
0
InChI
InChI=1S/C16H16O3/c1-12-6-9-14(10-7-12)19-15-5-3-2-4-13(15)8-11-16(17)18/h2-7,9-10H,8,11H2,1H3,(H,17,18)
InChIKey
YPZDUVFPRLBCEP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccccc1Oc1ccc(cc1)C
Isomeric Smiles
c1(Oc2ccc(cc2)C)c(CCC(=O)O)cccc1
Calculated Properties
JChem
Acid pKa
4.1092896
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.664391
LogD (pH = 7.4)
0.97619474
Log P
4.0692716
Molar Refractivity
73.2486
Polarizability
28.451118
Polar Surface Area
46.53
Rotatable Bonds
5
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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