Molecule

ID:86553

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉Cl₂N₃O₂
Molecular Mass
310.13546
Exact Mass
309.0071819
Charge
0
InChI
InChI=1S/C13H9Cl2N3O2/c14-10-4-2-1-3-9(10)13(20)18-17-12(19)8-5-6-11(15)16-7-8/h1-7H,(H,17,19)(H,18,20)
InChIKey
XQIIENIVDJCCDS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cn1)C(=O)NNC(=O)c1ccccc1Cl
Isomeric Smiles
N(C(=O)c1ccccc1Cl)NC(=O)c1cnc(cc1)Cl
Calculated Properties
JChem
Acid pKa
12.275137
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2992046
LogD (pH = 7.4)
2.2992
Log P
2.2992053
Molar Refractivity
77.1868
Polarizability
28.629917
Polar Surface Area
71.09
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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