Molecule

ID:14526

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O₂
Molecular Mass
250.68094
Exact Mass
250.05090528
Charge
0
InChI
InChI=1S/C12H11ClN2O2/c1-7-5-8(2)15(14-7)9-3-4-11(13)10(6-9)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKey
AZKBUZDJCBEAKJ-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)C)c1ccc(c(c1)C(=O)O)Cl
Isomeric Smiles
n1(c2cc(c(cc2)Cl)C(=O)O)nc(cc1C)C
Calculated Properties
JChem
Acid pKa
2.646448
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.11218211
LogD (pH = 7.4)
-0.8321063
Log P
2.0151021
Molar Refractivity
66.2219
Polarizability
25.155245
Polar Surface Area
55.12
Rotatable Bonds
2
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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