Molecule
ID:124287
General Information
Molecular Formula
C₉H₈ClN₃
Molecular Mass
193.63292
Exact Mass
193.04067495
Charge
0
InChI
InChI=1S/C9H8ClN3/c10-7-4-2-1-3-6(7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)
InChIKey
CCHHJUFHNSRPLT-UHFFFAOYSA-N
Canonic Smiles
Nc1n[nH]c(c1)c1ccccc1Cl
Isomeric Smiles
c1(cc(n[nH]1)N)c1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
14.99951
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.2082212
LogD (pH = 7.4)
2.2141564
Log P
2.2142324
Molar Refractivity
54.5778
Polarizability
21.07886
Polar Surface Area
54.7
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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