Molecule

ID:69297

General Information
Structure
MolImage
Molecular Formula
C₉H₅ClN₂O₂
Molecular Mass
208.6012
Exact Mass
208.00395509
Charge
0
InChI
InChI=1S/C9H5ClN2O2/c10-8-7(9(13)14)11-5-3-1-2-4-6(5)12-8/h1-4H,(H,13,14)
InChIKey
LLFXNFDLKGPZML-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nc2ccccc2nc1Cl
Isomeric Smiles
n1c(c(nc2ccccc12)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1774232
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.1404057
LogD (pH = 7.4)
-1.2841356
Log P
2.1667335
Molar Refractivity
50.2007
Polarizability
20.37714
Polar Surface Area
63.08
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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