Molecule

ID:52159

General Information
Structure
Molecular Formula
C₁₁H₁₃NO₅
Molecular Mass
239.22462
Exact Mass
239.07937252
Charge
0
InChI
InChI=1S/C11H13NO5/c1-6-2-4-7(5-3-6)12-10(15)8(13)9(14)11(16)17/h2-5,8-9,13-14H,1H3,(H,12,15)(H,16,17)
InChIKey
XUPDOKFGWPFCPJ-UHFFFAOYSA-N
Canonic Smiles
OC(C(C(=O)O)O)C(=O)Nc1ccc(cc1)C
Isomeric Smiles
C(=O)(C(O)C(O)C(=O)Nc1ccc(cc1)C)O
Calculated Properties
JChem
Acid pKa
3.4066684
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-1.9622729
LogD (pH = 7.4)
-3.2823286
Log P
0.118923396
Molar Refractivity
59.5319
Polarizability
22.529106
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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