Molecule

ID:79342

General Information
Structure
Molecular Formula
C₁₄H₁₁Cl₂NO₅
Molecular Mass
344.14684
Exact Mass
343.00142782
Charge
0
InChI
InChI=1S/C14H11Cl2NO5/c1-14(2,13(20)21)22-8-5-3-7(4-6-8)17-11(18)9(15)10(16)12(17)19/h3-6H,1-2H3,(H,20,21)
InChIKey
WLMQDVIUVCKVFM-UHFFFAOYSA-N
Canonic Smiles
ClC1=C(Cl)C(=O)N(C1=O)c1ccc(cc1)OC(C(=O)O)(C)C
Isomeric Smiles
N1(c2ccc(cc2)OC(C(=O)O)(C)C)C(=O)C(=C(C1=O)Cl)Cl
Calculated Properties
JChem
Acid pKa
3.2053242
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.07317556
LogD (pH = 7.4)
-1.0990257
Log P
2.3454783
Molar Refractivity
79.3633
Polarizability
30.477768
Polar Surface Area
83.91
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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