Molecule

ID:82481

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂Cl₂N₄O
Molecular Mass
335.18798
Exact Mass
334.03881638
Charge
0
InChI
InChI=1S/C15H12Cl2N4O/c1-8-12-13(17)9(7-18-14(12)21(2)20-8)15(22)19-11-6-4-3-5-10(11)16/h3-7H,1-2H3,(H,19,22)
InChIKey
WQDFEKWGQUMXFA-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cnc2c(c1Cl)c(C)nn2C)Nc1ccccc1Cl
Isomeric Smiles
n1c(c2c(ncc(c2Cl)C(=O)Nc2c(cccc2)Cl)n1C)C
Calculated Properties
JChem
Acid pKa
10.256689
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.000989
LogD (pH = 7.4)
3.0005426
Log P
3.0011177
Molar Refractivity
98.8194
Polarizability
33.041008
Polar Surface Area
59.81
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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