Molecule
ID:124643
General Information
Molecular Formula
C₁₄H₁₅ClN₂O₂
Molecular Mass
278.7341
Exact Mass
278.08220541
Charge
0
InChI
InChI=1S/C14H15ClN2O2/c1-14(2,3)12-8-11(13(18)19)16-17(12)10-6-4-9(15)5-7-10/h4-8H,1-3H3,(H,18,19)
InChIKey
PQTKYQRFMFGKOI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)n1nc(cc1C(C)(C)C)C(=O)O
Isomeric Smiles
n1n(c(cc1C(=O)O)C(C)(C)C)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.1655614
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8611617
LogD (pH = 7.4)
0.72014254
Log P
4.1716
Molar Refractivity
74.6521
Polarizability
28.89225
Polar Surface Area
55.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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