Molecule

ID:48610

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClN₅
Molecular Mass
247.6836
Exact Mass
247.06247303
Charge
0
InChI
InChI=1S/C11H10ClN5/c12-9-14-10(13)16-11(15-9)17-6-5-7-3-1-2-4-8(7)17/h1-4H,5-6H2,(H2,13,14,15,16)
InChIKey
ZVEFOUADYLWOSB-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(Cl)nc(n1)N1CCc2c1cccc2
Isomeric Smiles
c1(N2c3c(CC2)cccc3)nc(nc(n1)Cl)N
Calculated Properties
JChem
Acid pKa
15.440298
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.996373
LogD (pH = 7.4)
2.9964182
Log P
2.9964187
Molar Refractivity
69.3051
Polarizability
24.431507
Polar Surface Area
67.93
Rotatable Bonds
1
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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