Molecule

ID:127404

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClN₄O₂
Molecular Mass
266.68364
Exact Mass
266.05705329
Charge
0
InChI
InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)
InChIKey
DWPQODZAOSWNHB-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1=NC(=O)CN1C)Nc1cccc(c1)Cl
Isomeric Smiles
O=C1CN(C)C(=N1)NC(=O)Nc1cccc(Cl)c1
Calculated Properties
JChem
Acid pKa
6.9630623
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.96908426
LogD (pH = 7.4)
0.4131045
Log P
0.9837657
Molar Refractivity
67.7004
Polarizability
25.048826
Polar Surface Area
73.8
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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