Molecule

ID:81606

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅ClN₂O
Molecular Mass
204.6125
Exact Mass
204.00904047
Charge
0
InChI
InChI=1S/C10H5ClN2O/c11-9-6-3-1-2-4-8(6)13-10(14)7(9)5-12/h1-4H,(H,13,14)
InChIKey
JWBMUCZTOBYSEM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(=O)[nH]c2c(c1Cl)cccc2
Isomeric Smiles
[nH]1c(=O)c(c(c2c1cccc2)Cl)C#N
Calculated Properties
JChem
Acid pKa
12.066956
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.563064
LogD (pH = 7.4)
1.5630552
Log P
1.5630641
Molar Refractivity
55.049
Polarizability
19.695555
Polar Surface Area
52.89
Rotatable Bonds
0
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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