Molecule

ID:119311

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀O₅
Molecular Mass
280.3163
Exact Mass
280.13107374
Charge
0
InChI
InChI=1S/C15H18O4.H2O/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12;/h5,8,10,12-14,17H,4H2,1-3H3;1H2/t8-,10-,12-,13+,14+;/m0./s1
InChIKey
ADUHAEBXPKBNDK-OULSSNOLSA-N
Canonic Smiles
O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)C(=CC2=O)C)C.O
Isomeric Smiles
[C@@H]12[C@H]3OC(=O)[C@H]([C@@H]3[C@H](CC(=C1C(=O)C=C2C)C)O)C.O
Calculated Properties
JChem
Acid pKa
14.57878
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1213753
LogD (pH = 7.4)
1.1213753
Log P
1.1213753
Molar Refractivity
70.287
Polarizability
27.170921
Polar Surface Area
63.6
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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