Molecule

ID:65542

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)15-9-7(13)6-8-10(14-9)18-5-4-17-8/h6H,4-5H2,1-3H3,(H,14,15,16)
InChIKey
SYDXKMMBOQVVSA-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1nc2OCCOc2cc1Cl)OC(C)(C)C
Isomeric Smiles
c1(c(nc2c(c1)OCCO2)NC(=O)OC(C)(C)C)Cl
Calculated Properties
JChem
Acid pKa
12.623533
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.9726264
LogD (pH = 7.4)
2.9726243
Log P
2.9726267
Molar Refractivity
70.5825
Polarizability
26.878685
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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