Molecule

ID:13306

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₃
Molecular Mass
247.28968
Exact Mass
247.12084341
Charge
0
InChI
InChI=1S/C14H17NO3/c16-13(10-11-4-2-1-3-5-11)15-8-6-12(7-9-15)14(17)18/h1-5,12H,6-10H2,(H,17,18)
InChIKey
OTVPLNPLEZXHGE-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)C(=O)O)Cc1ccccc1
Isomeric Smiles
C1N(CCC(C1)C(=O)O)C(=O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
4.318795
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.11754107
LogD (pH = 7.4)
-1.6247162
Log P
1.3245143
Molar Refractivity
67.3631
Polarizability
26.060661
Polar Surface Area
57.61
Rotatable Bonds
3
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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