Molecule

ID:59539

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₃
Molecular Mass
216.23258
Exact Mass
216.07864424
Charge
0
InChI
InChI=1S/C13H12O3/c1-7-5-10(14)12-8-3-2-4-9(8)13(15)16-11(12)6-7/h5-6,14H,2-4H2,1H3
InChIKey
XUKMRKKFRWRLJF-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(O)c2c(c1)oc(=O)c1c2CCC1
Isomeric Smiles
c12c3c(oc(=O)c1CCC2)cc(cc3O)C
Calculated Properties
JChem
Acid pKa
7.6587687
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6660202
LogD (pH = 7.4)
2.4799001
Log P
2.6690035
Molar Refractivity
60.0086
Polarizability
22.86549
Polar Surface Area
46.53
Rotatable Bonds
0
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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