Molecule

ID:76161

General Information
Structure
MolImage
Molecular Formula
C₅H₅ClN₂O₂
Molecular Mass
160.5584
Exact Mass
160.00395509
Charge
0
InChI
InChI=1S/C5H5ClN2O2/c1-8-4(6)2-3(7-8)5(9)10/h2H,1H3,(H,9,10)
InChIKey
KXFLDFBYTWSMPV-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(cc1Cl)C(=O)O
Isomeric Smiles
n1c(cc(n1C)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1478012
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5629498
LogD (pH = 7.4)
-2.690651
Log P
0.76359445
Molar Refractivity
46.6515
Polarizability
13.348777
Polar Surface Area
55.12
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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