Molecule

ID:17027

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c15-13(16)10-17-12-5-3-11(4-6-12)9-14-7-1-2-8-14/h3-6H,1-2,7-10H2,(H,15,16)
InChIKey
LJOXUKQXBKXEOF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1)CN1CCCC1
Isomeric Smiles
c1(CN2CCCC2)ccc(cc1)OCC(=O)O
Calculated Properties
JChem
Acid pKa
3.1903045
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0916467
LogD (pH = 7.4)
-1.0977838
Log P
-1.0906624
Molar Refractivity
64.6895
Polarizability
25.20374
Polar Surface Area
49.77
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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