Molecule

ID:31467

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClNO₃
Molecular Mass
201.60702
Exact Mass
201.0192708
Charge
0
InChI
InChI=1S/C8H8ClNO3/c1-2-13-7-6(8(11)12)3-5(9)4-10-7/h3-4H,2H2,1H3,(H,11,12)
InChIKey
DTIBPOFHVJBUSH-UHFFFAOYSA-N
Canonic Smiles
CCOc1ncc(cc1C(=O)O)Cl
Isomeric Smiles
c1(c(ncc(c1)Cl)OCC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.4081655
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6867182
LogD (pH = 7.4)
-1.070917
Log P
1.8107952
Molar Refractivity
47.4874
Polarizability
18.137562
Polar Surface Area
59.42
Rotatable Bonds
3
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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