Molecule

ID:48606

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₅
Molecular Mass
249.69948
Exact Mass
249.07812309
Charge
0
InChI
InChI=1S/C11H12ClN5/c1-17(7-8-5-3-2-4-6-8)11-15-9(12)14-10(13)16-11/h2-6H,7H2,1H3,(H2,13,14,15,16)
InChIKey
NWTMMGMUDQFLFE-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(Cl)nc(n1)N(Cc1ccccc1)C
Isomeric Smiles
c1(nc(nc(n1)Cl)N)N(Cc1ccccc1)C
Calculated Properties
JChem
Acid pKa
15.519161
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.1232142
LogD (pH = 7.4)
3.1254172
Log P
3.1254454
Molar Refractivity
71.6538
Polarizability
25.224976
Polar Surface Area
67.93
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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