Molecule

ID:59819

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClO₃
Molecular Mass
252.69352
Exact Mass
252.05532196
Charge
0
InChI
InChI=1S/C13H13ClO3/c1-2-3-4-8-5-13(16)17-12-7-11(15)10(14)6-9(8)12/h5-7,15H,2-4H2,1H3
InChIKey
JJMCRAFDMADYIY-UHFFFAOYSA-N
Canonic Smiles
CCCCc1cc(=O)oc2c1cc(Cl)c(c2)O
Isomeric Smiles
c12c(c(cc(=O)o1)CCCC)cc(c(c2)O)Cl
Calculated Properties
JChem
Acid pKa
6.236109
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6443264
LogD (pH = 7.4)
2.5691206
Log P
3.7169397
Molar Refractivity
66.4193
Polarizability
25.572058
Polar Surface Area
46.53
Rotatable Bonds
3
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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