Molecule

ID:60844

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₅
Molecular Mass
249.69948
Exact Mass
249.07812309
Charge
0
InChI
InChI=1S/C11H12ClN5/c1-7-3-2-4-8(5-7)14-11-16-9(6-12)15-10(13)17-11/h2-5H,6H2,1H3,(H3,13,14,15,16,17)
InChIKey
RRFIGUHVIZZXQT-UHFFFAOYSA-N
Canonic Smiles
ClCc1nc(nc(n1)N)Nc1cccc(c1)C
Isomeric Smiles
c1(nc(nc(n1)CCl)N)Nc1cc(ccc1)C
Calculated Properties
JChem
Acid pKa
12.808072
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.1534975
LogD (pH = 7.4)
3.1585197
Log P
3.1585858
Molar Refractivity
70.019
Polarizability
24.971777
Polar Surface Area
76.72
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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