Molecule

ID:45402

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁ClN₂O₂
Molecular Mass
214.64884
Exact Mass
214.05090528
Charge
0
InChI
InChI=1S/C9H11ClN2O2/c1-14-5-9(13)12-8-4-6(11)2-3-7(8)10/h2-4H,5,11H2,1H3,(H,12,13)
InChIKey
OCRCZDRYMCTVCW-UHFFFAOYSA-N
Canonic Smiles
COCC(=O)Nc1cc(N)ccc1Cl
Isomeric Smiles
c1(NC(=O)COC)cc(N)ccc1Cl
Calculated Properties
JChem
Acid pKa
11.782371
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.8096278
LogD (pH = 7.4)
0.8119069
Log P
0.81195337
Molar Refractivity
56.8796
Polarizability
20.805803
Polar Surface Area
64.35
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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