Molecule

ID:39807

General Information
Structure
Molecular Formula
C₁₇H₁₄O₅
Molecular Mass
298.29006
Exact Mass
298.08412355
Charge
0
InChI
InChI=1S/C17H14O5/c1-21-11-6-4-5-10(9-11)15-14(16(18)19)12-7-2-3-8-13(12)17(20)22-15/h2-9,14-15H,1H3,(H,18,19)
InChIKey
HCMLUJXUFZVVMR-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)C1OC(=O)c2c(C1C(=O)O)cccc2
Isomeric Smiles
C1(C(OC(=O)c2c1cccc2)c1cc(OC)ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6103072
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.93641824
LogD (pH = 7.4)
-0.5175828
Log P
2.8218322
Molar Refractivity
78.2248
Polarizability
30.340887
Polar Surface Area
72.83
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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