Molecule

ID:82483

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClN₄O
Molecular Mass
266.7267
Exact Mass
266.0934388
Charge
0
InChI
InChI=1S/C12H15ClN4O/c1-6(2)15-12(18)8-5-14-11-9(10(8)13)7(3)16-17(11)4/h5-6H,1-4H3,(H,15,18)
InChIKey
WSVNQPWMGMAUSI-UHFFFAOYSA-N
Canonic Smiles
CC(NC(=O)c1cnc2c(c1Cl)c(C)nn2C)C
Isomeric Smiles
n1c(c2c(ncc(c2Cl)C(=O)NC(C)C)n1C)C
Calculated Properties
JChem
Acid pKa
13.437584
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1527672
LogD (pH = 7.4)
1.1528857
Log P
1.1528876
Molar Refractivity
81.6236
Polarizability
26.902567
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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