Molecule

ID:71040

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClO₃
Molecular Mass
214.64554
Exact Mass
214.03967189
Charge
0
InChI
InChI=1S/C10H11ClO3/c1-6(11)10(13)7-3-4-8(12)9(5-7)14-2/h3-6,12H,1-2H3
InChIKey
RSGCVNHRLABSCX-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1O)C(=O)C(Cl)C
Isomeric Smiles
c1(C(=O)C(Cl)C)cc(c(cc1)O)OC
Calculated Properties
JChem
Acid pKa
8.2085905
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1749225
LogD (pH = 7.4)
2.1135437
Log P
2.1757648
Molar Refractivity
54.152
Polarizability
20.899023
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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