Molecule

ID:82476

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₀Cl₂N₄O
Molecular Mass
333.1721
Exact Mass
332.02316632
Charge
0
InChI
InChI=1S/C15H10Cl2N4O/c1-9-6-13(17)21-15(20-9)19-8-10(7-18)14(22)11-4-2-3-5-12(11)16/h2-6,8H,1H3,(H,19,20,21)
InChIKey
NVWUSBFKKCEMBA-UHFFFAOYSA-N
Canonic Smiles
N#C/C(=C\Nc1nc(C)cc(n1)Cl)/C(=O)c1ccccc1Cl
Isomeric Smiles
n1c(nc(cc1Cl)C)N/C=C(/C(=O)c1c(cccc1)Cl)\C#N
Calculated Properties
JChem
Acid pKa
9.81177
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.2569807
LogD (pH = 7.4)
3.2562397
Log P
3.2578468
Molar Refractivity
88.003
Polarizability
31.938303
Polar Surface Area
78.67
Rotatable Bonds
4
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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