Molecule

ID:45119

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClN₄
Molecular Mass
220.65826
Exact Mass
220.05157399
Charge
0
InChI
InChI=1S/C10H9ClN4/c1-12-10-14-6-4-8(15-10)7-3-2-5-13-9(7)11/h2-6H,1H3,(H,12,14,15)
InChIKey
SPRHXGPRWSLRNY-UHFFFAOYSA-N
Canonic Smiles
CNc1nccc(n1)c1cccnc1Cl
Isomeric Smiles
c1(c2nc(ncc2)NC)c(nccc1)Cl
Calculated Properties
JChem
Acid pKa
16.420755
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8384656
LogD (pH = 7.4)
1.8408936
Log P
1.8409247
Molar Refractivity
61.3355
Polarizability
23.512457
Polar Surface Area
50.7
Rotatable Bonds
2
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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