Molecule

ID:81788

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClN₄O
Molecular Mass
250.68424
Exact Mass
250.06213867
Charge
0
InChI
InChI=1S/C11H11ClN4O/c1-16-10(12)9(7-13-16)15-11(17)14-8-5-3-2-4-6-8/h2-7H,1H3,(H2,14,15,17)
InChIKey
FYCWPPPEHQOVDE-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cnn(c1Cl)C)Nc1ccccc1
Isomeric Smiles
n1cc(c(n1C)Cl)NC(=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
9.85648
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.8655444
LogD (pH = 7.4)
1.8641306
Log P
1.8655705
Molar Refractivity
79.7621
Polarizability
24.61142
Polar Surface Area
58.95
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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