Molecule

ID:70756

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇ClN₂O₄
Molecular Mass
300.73808
Exact Mass
300.08768471
Charge
0
InChI
InChI=1S/C13H17ClN2O4/c1-13(2,3)20-12(19)16-9(6-11(17)18)8-4-5-10(14)15-7-8/h4-5,7,9H,6H2,1-3H3,(H,16,19)(H,17,18)
InChIKey
QFRYTJQRHVKTEX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccc(nc1)Cl)NC(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(CC(c1cnc(cc1)Cl)NC(=O)OC(C)(C)C)O
Calculated Properties
JChem
Acid pKa
3.918913
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.3841102
LogD (pH = 7.4)
-1.2317438
Log P
1.9724241
Molar Refractivity
73.5678
Polarizability
28.626438
Polar Surface Area
88.52
Rotatable Bonds
6
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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