Molecule
ID:45614
General Information
Molecular Formula
C₉H₉ClN₂O₃
Molecular Mass
228.63236
Exact Mass
228.03016984
Charge
0
InChI
InChI=1S/C9H9ClN2O3/c10-6-1-3-11-7(5-6)9(15)12-4-2-8(13)14/h1,3,5H,2,4H2,(H,12,15)(H,13,14)
InChIKey
ZQPNOLVREBULOW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNC(=O)c1cc(Cl)ccn1
Isomeric Smiles
C(=O)(c1cc(ccn1)Cl)NCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.391129
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.5618756
LogD (pH = 7.4)
-2.8705156
Log P
0.5347808
Molar Refractivity
53.093
Polarizability
20.352571
Polar Surface Area
79.29
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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