Molecule

ID:79952

General Information
Structure
Molecular Formula
C₁₃H₁₄O₅
Molecular Mass
250.24726
Exact Mass
250.08412355
Charge
0
InChI
InChI=1S/C13H14O5/c14-10(3-5-13(15)16)9-2-4-11-12(8-9)18-7-1-6-17-11/h2,4,8H,1,3,5-7H2,(H,15,16)
InChIKey
RQYNFIARXFWNDM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)c1ccc2c(c1)OCCCO2
Isomeric Smiles
O1c2c(ccc(c2)C(=O)CCC(=O)O)OCCC1
Calculated Properties
JChem
Acid pKa
3.425732
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.1340997
LogD (pH = 7.4)
-2.4674182
Log P
0.9288483
Molar Refractivity
63.1769
Polarizability
24.478703
Polar Surface Area
72.83
Rotatable Bonds
4
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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