Molecule

ID:67394

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClO₃
Molecular Mass
172.5658
Exact Mass
171.9927217
Charge
0
InChI
InChI=1S/C7H5ClO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,(H,10,11)
InChIKey
SCPUNJAMWFAYED-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)O)Cl
Isomeric Smiles
C(=O)(c1cc(c(cc1)Cl)O)O
Calculated Properties
JChem
Acid pKa
3.879259
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.30421257
LogD (pH = 7.4)
-1.3955816
Log P
1.931308
Molar Refractivity
40.0999
Polarizability
15.268193
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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