Molecule
ID:67935
General Information
Molecular Formula
C₉H₉ClO₃
Molecular Mass
200.61896
Exact Mass
200.02402183
Charge
0
InChI
InChI=1S/C9H9ClO3/c1-2-13-9(12)8-6(10)4-3-5-7(8)11/h3-5,11H,2H2,1H3
InChIKey
ZTTKKVNUDLGBCI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(O)cccc1Cl
Isomeric Smiles
C(=O)(c1c(cccc1O)Cl)OCC
Calculated Properties
JChem
Acid pKa
9.100682
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2839022
LogD (pH = 7.4)
3.275514
Log P
3.2840102
Molar Refractivity
49.6176
Polarizability
19.146828
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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