Molecule

ID:21907

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆O₃
Molecular Mass
256.29644
Exact Mass
256.10994437
Charge
0
InChI
InChI=1S/C16H16O3/c17-15-10-4-9-14(12-15)16(18)19-11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12,17H,5,8,11H2
InChIKey
YIRVGCWBPCGFEC-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc(c1)C(=O)OCCCc1ccccc1
Isomeric Smiles
C(=O)(c1cc(O)ccc1)OCCCc1ccccc1
Calculated Properties
JChem
Acid pKa
9.139135
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.1307616
LogD (pH = 7.4)
4.123066
Log P
4.1308603
Molar Refractivity
74.0328
Polarizability
28.628733
Polar Surface Area
46.53
Rotatable Bonds
6
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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