Molecule

ID:45607

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₂O₃
Molecular Mass
228.63236
Exact Mass
228.03016984
Charge
0
InChI
InChI=1S/C9H9ClN2O3/c1-5(9(14)15)12-8(13)7-4-6(10)2-3-11-7/h2-5H,1H3,(H,12,13)(H,14,15)
InChIKey
PNFKLADNAGDJQU-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)NC(=O)c1cc(Cl)ccn1
Isomeric Smiles
C(=O)(NC(C(=O)O)C)c1cc(ccn1)Cl
Calculated Properties
JChem
Acid pKa
2.9380276
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6536909
LogD (pH = 7.4)
-2.6151445
Log P
0.8665323
Molar Refractivity
52.8875
Polarizability
20.352503
Polar Surface Area
79.29
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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