Molecule

ID:59760

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅ClO₅
Molecular Mass
310.7296
Exact Mass
310.06080126
Charge
0
InChI
InChI=1S/C15H15ClO5/c1-3-4-9-5-14(17)21-12-7-13(11(16)6-10(9)12)20-8(2)15(18)19/h5-8H,3-4H2,1-2H3,(H,18,19)
InChIKey
MGULNSAVHAUNKV-UHFFFAOYSA-N
Canonic Smiles
CCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(C(=O)O)C
Isomeric Smiles
c12c(c(cc(=O)o1)CCC)cc(c(c2)OC(C(=O)O)C)Cl
Calculated Properties
JChem
Acid pKa
3.0602064
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.057608
LogD (pH = 7.4)
-0.0019811864
Log P
3.4650126
Molar Refractivity
76.8791
Polarizability
29.911366
Polar Surface Area
72.83
Rotatable Bonds
5
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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