Molecule

ID:6151

General Information
Structure
Molecular Formula
C₁₆H₁₄O₅
Molecular Mass
286.27936
Exact Mass
286.08412355
Charge
0
InChI
InChI=1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/t11-/m0/s1
InChIKey
HHXSOTFPYPQSBU-NSHDSACASA-N
Canonic Smiles
OC(=O)C[C@H]1OC(=C2C(=Cc3c(C2=O)c(O)ccc3)C1)C
Isomeric Smiles
Oc1c2C(=O)C3=C(O[C@@H](CC3=Cc2ccc1)CC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.734721
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.17371148
LogD (pH = 7.4)
-1.3536973
Log P
1.9389912
Molar Refractivity
77.3547
Polarizability
28.775229
Polar Surface Area
83.83
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.01
LOG S
-3.34
Solubility (Water)
1.30e-01 g/l
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
References
Bioactivity
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