Molecule

ID:45407

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)12-8-3-2-6(11)4-7(8)10/h2-4H,5,11H2,1H3,(H,12,13)
InChIKey
HIHHVQJOCBFZIT-UHFFFAOYSA-N
Canonic Smiles
COCC(=O)Nc1ccc(cc1Cl)N
Isomeric Smiles
N(c1c(cc(N)cc1)Cl)C(=O)COC
Calculated Properties
JChem
Acid pKa
12.592494
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.8094404
LogD (pH = 7.4)
0.811919
Log P
0.81195337
Molar Refractivity
56.8796
Polarizability
20.817305
Polar Surface Area
64.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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