Molecule

ID:11559

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇NO₃
Molecular Mass
259.30038
Exact Mass
259.12084341
Charge
0
InChI
InChI=1S/C15H17NO3/c17-14-13-10(5-4-8-12(13)15(18)19)9-16(14)11-6-2-1-3-7-11/h4-5,8,11H,1-3,6-7,9H2,(H,18,19)
InChIKey
XYKKADDSCIPBOO-UHFFFAOYSA-N
Canonic Smiles
O=C1N(Cc2c1c(ccc2)C(=O)O)C1CCCCC1
Isomeric Smiles
C1(=O)N(Cc2c1c(C(=O)O)ccc2)C1CCCCC1
Calculated Properties
JChem
Acid pKa
3.6136298
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5970317
LogD (pH = 7.4)
-0.85894454
Log P
2.479319
Molar Refractivity
71.7548
Polarizability
26.934122
Polar Surface Area
57.61
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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