Molecule

ID:65539

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClN₂O₄
Molecular Mass
286.7115
Exact Mass
286.07203465
Charge
0
InChI
InChI=1S/C12H15ClN2O4/c1-12(2,3)19-11(16)15-8-7(13)6-14-10-9(8)17-4-5-18-10/h6H,4-5H2,1-3H3,(H,14,15,16)
InChIKey
XDUSKFWLFOPENZ-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1c(Cl)cnc2c1OCCO2
Isomeric Smiles
c1(cnc2c(c1NC(=O)OC(C)(C)C)OCCO2)Cl
Calculated Properties
JChem
Acid pKa
11.555465
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.3781555
LogD (pH = 7.4)
2.3781402
Log P
2.3781693
Molar Refractivity
70.269
Polarizability
26.876116
Polar Surface Area
69.68
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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