Molecule

ID:42469

General Information
Structure
Molecular Formula
C₁₅H₁₃ClO₃
Molecular Mass
276.71492
Exact Mass
276.05532196
Charge
0
InChI
InChI=1S/C15H13ClO3/c16-12-6-8-13(9-7-12)19-14-4-2-1-3-11(14)5-10-15(17)18/h1-4,6-9H,5,10H2,(H,17,18)
InChIKey
VGRZXMDTEJGFQM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccccc1Oc1ccc(cc1)Cl
Isomeric Smiles
c1(Oc2ccc(Cl)cc2)c(CCC(=O)O)cccc1
Calculated Properties
JChem
Acid pKa
3.889366
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.543948
LogD (pH = 7.4)
0.9408419
Log P
4.1598945
Molar Refractivity
73.0122
Polarizability
28.555122
Polar Surface Area
46.53
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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