Molecule

ID:4011

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂O₃
Molecular Mass
240.25398
Exact Mass
240.07864424
Charge
0
InChI
InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2/t15-/m0/s1
InChIKey
ZLHVIYHWWQYJID-HNNXBMFYSA-N
Canonic Smiles
Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cccc2
Isomeric Smiles
Oc1ccc(cc1)[C@@H]1CC(=O)c2ccccc2O1
Calculated Properties
JChem
Acid pKa
9.471663
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7921927
LogD (pH = 7.4)
2.7885933
Log P
2.7922387
Molar Refractivity
67.328
Polarizability
26.043514
Polar Surface Area
46.53
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.15
LOG S
-3.38
Solubility (Water)
9.92e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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