Molecule
ID:118641
General Information
Molecular Formula
C₉H₅ClO₃
Molecular Mass
196.5872
Exact Mass
195.9927217
Charge
0
InChI
InChI=1S/C9H5ClO3/c10-7-4-13-8-3-5(11)1-2-6(8)9(7)12/h1-4,11H
InChIKey
RQOTXVGXRZBLNZ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)occ(c2=O)Cl
Isomeric Smiles
c12c(=O)c(coc1cc(cc2)O)Cl
Calculated Properties
JChem
Acid pKa
6.395226
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9750568
LogD (pH = 7.4)
1.0108435
Log P
2.026701
Molar Refractivity
48.0603
Polarizability
18.12897
Polar Surface Area
46.53
Rotatable Bonds
0
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
No Data Available
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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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