Molecule

ID:17848

General Information
Structure
Molecular Formula
C₁₃H₁₁NO₅
Molecular Mass
261.23014
Exact Mass
261.06372246
Charge
0
InChI
InChI=1S/C13H11NO5/c15-12(16)8-19-10-4-1-3-9(7-10)14-13(17)11-5-2-6-18-11/h1-7H,8H2,(H,14,17)(H,15,16)
InChIKey
YZZRCBUZPBZOHM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1cccc(c1)NC(=O)c1ccco1
Isomeric Smiles
c1(cc(ccc1)OCC(=O)O)NC(=O)c1ccco1
Calculated Properties
JChem
Acid pKa
3.4935024
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.5522393
LogD (pH = 7.4)
-1.9322774
Log P
1.4456893
Molar Refractivity
66.5302
Polarizability
24.779652
Polar Surface Area
88.77
Rotatable Bonds
5
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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