Molecule
ID:123786
General Information
Molecular Formula
C₁₂H₁₀ClN₃O
Molecular Mass
247.6803
Exact Mass
247.05123964
Charge
0
InChI
InChI=1S/C12H10ClN3O/c13-10-4-3-8(6-11(10)14)12(17)16-9-2-1-5-15-7-9/h1-7H,14H2,(H,16,17)
InChIKey
VFZYHSZKYVRDDP-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(c(c1)N)Cl)Nc1cccnc1
Isomeric Smiles
C(=O)(c1cc(c(cc1)Cl)N)Nc1cnccc1
Calculated Properties
JChem
Acid pKa
11.186863
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5947257
LogD (pH = 7.4)
1.621981
Log P
1.622577
Molar Refractivity
68.9398
Polarizability
25.065775
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
No Data Available
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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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