Molecule

ID:3884

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂O₃
Molecular Mass
240.25398
Exact Mass
240.07864424
Charge
0
InChI
InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2/t14-/m0/s1
InChIKey
SWAJPHCXKPCPQZ-AWEZNQCLSA-N
Canonic Smiles
Oc1ccc2c(c1)O[C@@H](CC2=O)c1ccccc1
Isomeric Smiles
Oc1ccc2C(=O)C[C@H](Oc2c1)c1ccccc1
Calculated Properties
JChem
Acid pKa
7.7979755
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7900724
LogD (pH = 7.4)
2.6473227
Log P
2.7922387
Molar Refractivity
67.328
Polarizability
26.043762
Polar Surface Area
46.53
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.27
LOG S
-3.33
Solubility (Water)
1.11e-01 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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