Molecule

ID:13108

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClO₃
Molecular Mass
250.67764
Exact Mass
250.03967189
Charge
0
InChI
InChI=1S/C13H11ClO3/c14-10-3-1-9(2-4-10)12-7-5-11(17-12)6-8-13(15)16/h1-5,7H,6,8H2,(H,15,16)
InChIKey
FIXOHABRIXQDMY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc(o1)c1ccc(cc1)Cl
Isomeric Smiles
c1cc(oc1c1ccc(cc1)Cl)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.59889
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1797106
LogD (pH = 7.4)
0.4037962
Log P
3.1311731
Molar Refractivity
64.33
Polarizability
26.043419
Polar Surface Area
50.44
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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