Molecule

ID:106998

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClO₃
Molecular Mass
172.5658
Exact Mass
171.9927217
Charge
0
InChI
InChI=1S/C7H5ClO3/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3,9H,(H,10,11)
InChIKey
WIPYZRZPNMUSER-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)Cl)C(=O)O
Isomeric Smiles
OC(=O)c1ccc(O)cc1Cl
Calculated Properties
JChem
Acid pKa
3.3894281
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.16648223
LogD (pH = 7.4)
-1.4836203
Log P
1.931308
Molar Refractivity
40.0999
Polarizability
15.266879
Polar Surface Area
57.53
Rotatable Bonds
1
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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