Molecule

ID:34340

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₃
Molecular Mass
216.23258
Exact Mass
216.07864424
Charge
0
InChI
InChI=1S/C13H12O3/c14-12-7-5-9-3-1-2-4-10(9)11(12)6-8-13(15)16/h1-5,7,14H,6,8H2,(H,15,16)
InChIKey
IAXRTDFEUBNMRV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(O)ccc2c1cccc2
Isomeric Smiles
c1ccc2c(c1)c(c(cc2)O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.474002
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6776537
LogD (pH = 7.4)
-0.09616492
Log P
2.7414742
Molar Refractivity
60.3977
Polarizability
24.469896
Polar Surface Area
57.53
Rotatable Bonds
3
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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