Molecule

ID:80753

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₃
Molecular Mass
207.22582
Exact Mass
207.08954328
Charge
0
InChI
InChI=1S/C11H13NO3/c13-11(14)9-3-1-2-4-10(9)12-5-7-15-8-6-12/h1-4H,5-8H2,(H,13,14)
InChIKey
XUBUJTVBAXQIKG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1N1CCOCC1
Isomeric Smiles
N1(c2ccccc2C(=O)O)CCOCC1
Calculated Properties
JChem
Acid pKa
4.5307217
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5079852
LogD (pH = 7.4)
-1.2636236
Log P
1.5203722
Molar Refractivity
56.8173
Polarizability
21.14753
Polar Surface Area
49.77
Rotatable Bonds
2
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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