Molecule

ID:27014

General Information
Structure
Molecular Formula
C₁₃H₁₄ClNO₅
Molecular Mass
299.70696
Exact Mass
299.05605023
Charge
0
InChI
InChI=1S/C13H14ClNO5/c1-7(14)11(16)15-10-6-8(12(17)19-2)4-5-9(10)13(18)20-3/h4-7H,1-3H3,(H,15,16)
InChIKey
MFEMBWXBVABUFJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)NC(=O)C(Cl)C)C(=O)OC
Isomeric Smiles
c1(c(NC(=O)C(Cl)C)cc(C(=O)OC)cc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
11.668695
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9740179
LogD (pH = 7.4)
2.973996
Log P
2.974018
Molar Refractivity
74.2187
Polarizability
27.864794
Polar Surface Area
81.7
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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