Molecule

ID:17520

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₂O₂
Molecular Mass
216.66472
Exact Mass
216.06655535
Charge
0
InChI
InChI=1S/C9H13ClN2O2/c1-5(9(13)14)4-12-7(3)8(10)6(2)11-12/h5H,4H2,1-3H3,(H,13,14)
InChIKey
BAKDQYHGSMTKMU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cn1nc(c(c1C)Cl)C)C
Isomeric Smiles
n1(c(c(c(n1)C)Cl)C)CC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.9005244
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.059928976
LogD (pH = 7.4)
-1.6441058
Log P
1.3755461
Molar Refractivity
64.8659
Polarizability
20.532894
Polar Surface Area
55.12
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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