Molecule

ID:79486

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁ClO₃
Molecular Mass
202.63484
Exact Mass
202.03967189
Charge
0
InChI
InChI=1S/C9H11ClO3/c1-12-7-4-3-6(5-11)8(10)9(7)13-2/h3-4,11H,5H2,1-2H3
InChIKey
ZXYBQLFOEYWYBM-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)ccc(c1Cl)CO
Isomeric Smiles
Clc1c(c(ccc1CO)OC)OC
Calculated Properties
JChem
Acid pKa
14.697715
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4945982
LogD (pH = 7.4)
1.4945982
Log P
1.4945982
Molar Refractivity
50.6051
Polarizability
19.763857
Polar Surface Area
38.69
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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