Molecule
ID:81970
General Information
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-7,11H,1-2H3
InChIKey
KAXLTAULVFFCNL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)C(O)C
Isomeric Smiles
O=C(c1ccc(cc1)C(O)C)OC
Calculated Properties
JChem
Acid pKa
14.664106
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6259481
LogD (pH = 7.4)
1.6259481
Log P
1.6259481
Molar Refractivity
49.318
Polarizability
19.048214
Polar Surface Area
46.53
Rotatable Bonds
3
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
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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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