Molecule

ID:32994

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃ClN₂O₂
Molecular Mass
228.67542
Exact Mass
228.06655535
Charge
0
InChI
InChI=1S/C10H13ClN2O2/c1-10(2,3)9(15)12-6-4-5-7(14)13-8(6)11/h4-5H,1-3H3,(H,12,15)(H,13,14)
InChIKey
CQNMJXZSXBSFLZ-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1ccc(nc1Cl)O
Isomeric Smiles
c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)O
Calculated Properties
JChem
Acid pKa
10.71039
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.9079316
LogD (pH = 7.4)
2.9077249
Log P
2.9079342
Molar Refractivity
60.627
Polarizability
22.443047
Polar Surface Area
62.22
Rotatable Bonds
2
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
No Data Available
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Molecule Details
References
Bioactivity
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