Molecule

ID:31872

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₂O₃
Molecular Mass
232.66412
Exact Mass
232.06146997
Charge
0
InChI
InChI=1S/C9H12N2O3.ClH/c1-5-6(2)10-9(14)11(7(5)3)4-8(12)13;/h4H2,1-3H3,(H,12,13);1H
InChIKey
PFCMSAIKBHPWJU-UHFFFAOYSA-N
Canonic Smiles
Cc1c(C)c(C)nc(=O)n1CC(=O)O.Cl
Isomeric Smiles
n1(c(=O)nc(c(c1C)C)C)CC(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.887303
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.7098825
LogD (pH = 7.4)
-3.3116162
Log P
-0.09104877
Molar Refractivity
50.7128
Polarizability
18.866688
Polar Surface Area
69.97
Rotatable Bonds
2
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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