Molecule

ID:86777

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀ClN₃O
Molecular Mass
259.691
Exact Mass
259.05123964
Charge
0
InChI
InChI=1S/C13H10ClN3O/c14-11-8-10(6-7-16-11)13(18)17-12(15)9-4-2-1-3-5-9/h1-8H,(H2,15,17,18)
InChIKey
KHGUXEWBRKFVDF-UHFFFAOYSA-N
Canonic Smiles
Clc1nccc(c1)C(=O)NC(=N)c1ccccc1
Isomeric Smiles
N(C(=O)c1cc(ncc1)Cl)C(=N)c1ccccc1
Calculated Properties
JChem
Acid pKa
10.342599
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2743323
LogD (pH = 7.4)
2.2852936
Log P
2.2858799
Molar Refractivity
81.554
Polarizability
26.356424
Polar Surface Area
65.84
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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