Molecule
ID:124381
General Information
Molecular Formula
C₁₂H₁₀ClN₃O
Molecular Mass
247.6803
Exact Mass
247.05123964
Charge
0
InChI
InChI=1S/C12H10ClN3O/c13-10-5-4-8(14)7-9(10)12(17)16-11-3-1-2-6-15-11/h1-7H,14H2,(H,15,16,17)
InChIKey
KFUGTBDDJQKXBJ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)C(=O)Nc1ccccn1)Cl
Isomeric Smiles
c1(C(=O)Nc2ncccc2)c(ccc(c1)N)Cl
Calculated Properties
JChem
Acid pKa
9.972231
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2159655
LogD (pH = 7.4)
2.2159083
Log P
2.2170343
Molar Refractivity
69.2533
Polarizability
25.06789
Polar Surface Area
68.01
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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