Molecule

ID:3338

General Information
Structure
Molecular Formula
C₁₄H₈O₅
Molecular Mass
256.21032
Exact Mass
256.03717336
Charge
0
InChI
InChI=1S/C14H8O5/c15-13(16)9-5-1-3-7-8-4-2-6-10(14(17)18)12(8)19-11(7)9/h1-6H,(H,15,16)(H,17,18)
InChIKey
HBBGSNOHAGNQRQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1oc1c2cccc1C(=O)O
Isomeric Smiles
c1c(c2c(cc1)c1c(o2)c(ccc1)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.86876
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.0924127
LogD (pH = 7.4)
-4.417941
Log P
2.466413
Molar Refractivity
65.7392
Polarizability
26.883547
Polar Surface Area
87.74
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.38
LOG S
-3.55
Solubility (Water)
7.27e-02 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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