Molecule
ID:43761
General Information
Molecular Formula
C₆H₃ClN₂O
Molecular Mass
154.55382
Exact Mass
153.99339041
Charge
0
InChI
InChI=1S/C6H3ClN2O/c7-5-1-4(2-8)6(10)9-3-5/h1,3H,(H,9,10)
InChIKey
AKMIOMIUEDPIMY-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Cl)cnc1O
Isomeric Smiles
c1(cnc(c(c1)C#N)O)Cl
Calculated Properties
JChem
Acid pKa
9.524738
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.506566
LogD (pH = 7.4)
1.5034068
Log P
1.5066065
Molar Refractivity
36.7219
Polarizability
13.833091
Polar Surface Area
56.91
Rotatable Bonds
0
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
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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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