Molecule

ID:65538

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(17)16-6-8-9(14)7-15-11-10(8)18-4-5-19-11/h7H,4-6H2,1-3H3,(H,16,17)
InChIKey
ZRAIPVZWCABVSF-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCc1c(Cl)cnc2c1OCCO2
Isomeric Smiles
c1(cnc2c(c1CNC(=O)OC(C)(C)C)OCCO2)Cl
Calculated Properties
JChem
Acid pKa
12.974641
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0850677
LogD (pH = 7.4)
2.0850728
Log P
2.085074
Molar Refractivity
73.3232
Polarizability
28.696913
Polar Surface Area
69.68
Rotatable Bonds
4
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
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Molecule Details
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References
Bioactivity
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