Molecule

ID:11643

General Information
Structure
Molecular Formula
C₁₃H₁₅NO₅
Molecular Mass
265.2619
Exact Mass
265.09502259
Charge
0
InChI
InChI=1S/C13H15NO5/c1-2-9(13(16)17)14-12(15)8-3-4-10-11(7-8)19-6-5-18-10/h3-4,7,9H,2,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKey
PYAFXDJGWFDAMH-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)NC(=O)c1ccc2c(c1)OCCO2
Isomeric Smiles
C(=O)(NC(CC)C(=O)O)c1cc2c(OCCO2)cc1
Calculated Properties
JChem
Acid pKa
3.122513
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.2198142
LogD (pH = 7.4)
-2.3281527
Log P
1.1299646
Molar Refractivity
66.093
Polarizability
25.452465
Polar Surface Area
84.86
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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