Molecule

ID:11470

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₅
Molecular Mass
263.24602
Exact Mass
263.07937252
Charge
0
InChI
InChI=1S/C13H13NO5/c15-6-2-1-5-14-11(16)9-4-3-8(13(18)19)7-10(9)12(14)17/h3-4,7,15H,1-2,5-6H2,(H,18,19)
InChIKey
MTXPYNXNPDHNCU-UHFFFAOYSA-N
Canonic Smiles
OCCCCN1C(=O)c2c(C1=O)cc(cc2)C(=O)O
Isomeric Smiles
N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)CCCCO
Calculated Properties
JChem
Acid pKa
3.5479715
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.4836081
LogD (pH = 7.4)
-2.8985941
Log P
0.4619024
Molar Refractivity
67.27
Polarizability
24.578957
Polar Surface Area
94.91
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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