Molecule

ID:124162

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClNO₃
Molecular Mass
251.6657
Exact Mass
251.03492087
Charge
0
InChI
InChI=1S/C12H10ClNO3/c1-2-14-6-8(12(16)17)11(15)7-4-3-5-9(13)10(7)14/h3-6H,2H2,1H3,(H,16,17)
InChIKey
IYRPUFPMXWKUFD-UHFFFAOYSA-N
Canonic Smiles
CCn1cc(C(=O)O)c(=O)c2c1c(Cl)ccc2
Isomeric Smiles
c1(c(=O)c2c(n(c1)CC)c(Cl)ccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
5.916313
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.19305
LogD (pH = 7.4)
0.8401319
Log P
2.3339581
Molar Refractivity
64.8812
Polarizability
24.046003
Polar Surface Area
57.61
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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