Molecule

ID:115593

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀ClN₃O₄
Molecular Mass
319.6999
Exact Mass
319.0359835
Charge
0
InChI
InChI=1S/C14H10ClN3O4/c1-17-6-9(13(20)21)10-11(17)12(19)18(14(22)16-10)8-4-2-7(15)3-5-8/h2-6H,1H3,(H,16,22)(H,20,21)
InChIKey
HYUAXJCXILUGBV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)n1c(=O)[nH]c2c(c1=O)n(C)cc2C(=O)O
Isomeric Smiles
c12c(c(cn2C)C(=O)O)[nH]c(=O)n(c1=O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.7303615
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.99428385
LogD (pH = 7.4)
-0.5303973
Log P
2.763771
Molar Refractivity
80.0444
Polarizability
29.086632
Polar Surface Area
91.64
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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