Molecule
ID:87229
General Information
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h3-6,11H,2,7H2,1H3
InChIKey
LZFIOSVZIQOVFW-UHFFFAOYSA-N
Canonic Smiles
CCCOC(=O)c1ccccc1O
Isomeric Smiles
Oc1ccccc1C(=O)OCCC
Calculated Properties
JChem
Acid pKa
9.719654
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2024617
LogD (pH = 7.4)
3.2004285
Log P
3.2024877
Molar Refractivity
49.3368
Polarizability
19.041939
Polar Surface Area
46.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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