Molecule

ID:25800

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁ClN₂O₂
Molecular Mass
214.64884
Exact Mass
214.05090528
Charge
0
InChI
InChI=1S/C9H11ClN2O2/c1-6(9(13)12-11)14-8-4-2-3-7(10)5-8/h2-6H,11H2,1H3,(H,12,13)
InChIKey
JWCIAHXGSIKKMH-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C(Oc1cccc(c1)Cl)C
Isomeric Smiles
C(=O)(C(Oc1cc(Cl)ccc1)C)NN
Calculated Properties
JChem
Acid pKa
11.334148
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3615485
LogD (pH = 7.4)
1.3628635
Log P
1.3629484
Molar Refractivity
54.2108
Polarizability
21.07507
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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