Molecule

ID:17135

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClN₂O₂
Molecular Mass
224.64366
Exact Mass
224.03525522
Charge
0
InChI
InChI=1S/C10H9ClN2O2/c11-6-1-2-7-8(5-6)13-9(12-7)3-4-10(14)15/h1-2,5H,3-4H2,(H,12,13)(H,14,15)
InChIKey
LPODEKMPICKOID-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nc2c([nH]1)ccc(c2)Cl
Isomeric Smiles
n1c([nH]c2c1cc(cc2)Cl)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9506848
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.25864246
LogD (pH = 7.4)
-1.2758832
Log P
0.51052934
Molar Refractivity
55.1073
Polarizability
22.562376
Polar Surface Area
65.98
Rotatable Bonds
3
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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