Molecule
ID:93004
General Information
Molecular Formula
C₉H₉ClO₂
Molecular Mass
184.61956
Exact Mass
184.02910721
Charge
0
InChI
InChI=1S/C9H9ClO2/c1-5-3-8(12)7(4-11)6(2)9(5)10/h3-4,12H,1-2H3
InChIKey
NXNLQPJNVDGFOE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(O)cc(c(c1C)Cl)C
Isomeric Smiles
O=Cc1c(cc(c(c1C)Cl)C)O
Calculated Properties
JChem
Acid pKa
8.083682
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6619473
LogD (pH = 7.4)
3.581948
Log P
3.6630702
Molar Refractivity
49.5101
Polarizability
18.245085
Polar Surface Area
37.3
Rotatable Bonds
1
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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