Molecule

ID:124424

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O₂
Molecular Mass
250.68094
Exact Mass
250.05090528
Charge
0
InChI
InChI=1S/C12H11ClN2O2/c1-7-10(6-11(16)17)12(15-14-7)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
InChIKey
QOKVQVXYAOWYSF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(C)[nH]nc1c1ccc(cc1)Cl
Isomeric Smiles
c1(c(n[nH]c1C)c1ccc(cc1)Cl)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.07477
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3000093
LogD (pH = 7.4)
-0.37139598
Log P
2.6133924
Molar Refractivity
65.7717
Polarizability
25.905193
Polar Surface Area
65.98
Rotatable Bonds
3
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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