Molecule

ID:85161

General Information
Structure
Molecular Formula
C₁₂H₁₂O₃
Molecular Mass
204.22188
Exact Mass
204.07864424
Charge
0
InChI
InChI=1S/C12H12O3/c1-12-10(14)8-6-3-2-5(4-6)7(8)9(13)11(12)15-12/h2-3,5-8,11H,4H2,1H3/t5-,6-,7-,8-,11-,12-/m1/s1
InChIKey
LIVPOSAQWZNHKT-IMCAPHPOSA-N
Canonic Smiles
O=C1[C@@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)[C@@]2([C@@H]1O2)C)C3
Isomeric Smiles
O1[C@]2([C@H]1C(=O)[C@H]1[C@H](C2=O)[C@@H]2C=C[C@@H]1C2)C
Calculated Properties
JChem
Acid pKa
16.304667
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.2883351
LogD (pH = 7.4)
1.2883351
Log P
1.2883351
Molar Refractivity
53.1278
Polarizability
20.547812
Polar Surface Area
46.67
Rotatable Bonds
0
Lipinski's Rule of Five
true
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
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References
Bioactivity
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