Molecule
ID:82140
General Information
Molecular Formula
C₁₄H₁₄O₃
Molecular Mass
230.25916
Exact Mass
230.09429431
Charge
0
InChI
InChI=1S/C14H14O3/c1-5(2)8-6-3-4-7(8)10-9(6)11(15)13-14(17-13)12(10)16/h3-4,6-7,9-10,13-14H,1-2H3/t6?,7?,9?,10?,13-,14-/m0/s1
InChIKey
HIVYPZWBGZBBND-FDXVHVCESA-N
Canonic Smiles
O=C1C2C3C=CC(C2C(=O)[C@H]2[C@H]1O2)C3=C(C)C
Isomeric Smiles
O1[C@@H]2[C@@H]1C(=O)C1C(C2=O)C2C(=C(C)C)C1C=C2
Calculated Properties
JChem
Acid pKa
15.935696
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4249387
LogD (pH = 7.4)
1.4249387
Log P
1.4249387
Molar Refractivity
62.6961
Polarizability
23.968966
Polar Surface Area
46.67
Rotatable Bonds
0
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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