Molecule

ID:52082

General Information
Structure
Molecular Formula
C₁₀H₁₀ClNO₅
Molecular Mass
259.6431
Exact Mass
259.02475011
Charge
0
InChI
InChI=1S/C10H10ClNO5/c11-5-1-3-6(4-2-5)12-9(15)7(13)8(14)10(16)17/h1-4,7-8,13-14H,(H,12,15)(H,16,17)
InChIKey
JLBJYGCSAOHRPK-UHFFFAOYSA-N
Canonic Smiles
OC(C(C(=O)O)O)C(=O)Nc1ccc(cc1)Cl
Isomeric Smiles
C(=O)(C(O)C(O)C(=O)Nc1ccc(cc1)Cl)O
Calculated Properties
JChem
Acid pKa
3.235499
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.0343342
LogD (pH = 7.4)
-3.2294705
Log P
0.20954669
Molar Refractivity
59.2955
Polarizability
22.740847
Polar Surface Area
106.86
Rotatable Bonds
4
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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