Molecule

ID:17255

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₃
Molecular Mass
207.22582
Exact Mass
207.08954328
Charge
0
InChI
InChI=1S/C11H13NO3/c13-10-8(11(14)15)6-7-4-2-1-3-5-9(7)12-10/h6H,1-5H2,(H,12,13)(H,14,15)
InChIKey
LJABIYWOOVOKRK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2CCCCCc2[nH]c1=O
Isomeric Smiles
c12c([nH]c(=O)c(c1)C(=O)O)CCCCC2
Calculated Properties
JChem
Acid pKa
4.187844
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.33272445
LogD (pH = 7.4)
-2.0442367
Log P
0.9974728
Molar Refractivity
56.1445
Polarizability
20.80953
Polar Surface Area
66.4
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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