Molecule

ID:69119

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClO₃
Molecular Mass
172.5658
Exact Mass
171.9927217
Charge
0
InChI
InChI=1S/C7H5ClO3/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,9H,(H,10,11)
InChIKey
QCEPIUWMXRQPIF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(O)cccc1Cl
Isomeric Smiles
C(=O)(c1c(cccc1O)Cl)O
Calculated Properties
JChem
Acid pKa
1.7865862
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.7295194
LogD (pH = 7.4)
-0.9445973
Log P
2.5813081
Molar Refractivity
40.0999
Polarizability
15.26872
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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