Molecule

ID:31028

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₅
Molecular Mass
263.24602
Exact Mass
263.07937252
Charge
0
InChI
InChI=1S/C13H13NO5/c15-12-5-8(13(16)17)7-14(12)9-1-2-10-11(6-9)19-4-3-18-10/h1-2,6,8H,3-5,7H2,(H,16,17)
InChIKey
WYAZIQJWTHGDFT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC(=O)N(C1)c1ccc2c(c1)OCCO2
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)c1cc2c(OCCO2)cc1
Calculated Properties
Provided by Enamine
CLogP
1.65
H Donor
1
Polar Surface Area
76.07
Rotatable Bonds
2
JChem
Log P
0.19
LogD (pH = 7.4)
-3.18
LogD (pH = 5.5)
-1.81
Rotatable Bonds
2
H Donor
1
H Acceptors
5
Polar Surface Area
76.07
Molar Refractivity
63
Polarizability
25.65
Acid pKa
3.49
Lipinski's Rule of Five
true
LOG S
-2.34
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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