Molecule
ID:80843
General Information
Molecular Formula
C₁₅H₁₄Cl₂N₄O
Molecular Mass
337.20386
Exact Mass
336.05446645
Charge
0
InChI
InChI=1S/C15H14Cl2N4O/c1-21(2)12-5-3-10(4-6-12)9-18-20-15(22)11-7-13(16)19-14(17)8-11/h3-9H,1-2H3,(H,20,22)
InChIKey
ZUOPNJZTWUXTRK-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(cc1)/C=N/NC(=O)c1cc(Cl)nc(c1)Cl)C
Isomeric Smiles
n1c(cc(cc1Cl)C(=O)N/N=C/c1ccc(cc1)N(C)C)Cl
Calculated Properties
JChem
Acid pKa
9.282651
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.4828968
LogD (pH = 7.4)
3.496701
Log P
3.5019498
Molar Refractivity
92.2394
Polarizability
33.154434
Polar Surface Area
57.59
Rotatable Bonds
4
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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