Molecule

ID:45524

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClN₃O
Molecular Mass
247.6803
Exact Mass
247.05123964
Charge
0
InChI
InChI=1S/C12H10ClN3O/c13-10-6-9(14)3-4-11(10)16-12(17)8-2-1-5-15-7-8/h1-7H,14H2,(H,16,17)
InChIKey
JJGSNAVCHJZUKT-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)Cl)NC(=O)c1cccnc1
Isomeric Smiles
C(=O)(Nc1c(cc(N)cc1)Cl)c1cnccc1
Calculated Properties
JChem
Acid pKa
10.895123
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6167753
LogD (pH = 7.4)
1.6223714
Log P
1.622577
Molar Refractivity
68.9398
Polarizability
25.072414
Polar Surface Area
68.01
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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