Molecule

ID:43036

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c1-13(2,3)17-12(15)9-16-11-7-5-4-6-10(11)8-14/h4-7H,9H2,1-3H3
InChIKey
LJEWIHUKPMGDPW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccccc1OCC(=O)OC(C)(C)C
Isomeric Smiles
c1ccc(c(c1)OCC(=O)OC(C)(C)C)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3495078
LogD (pH = 7.4)
2.3495078
Log P
2.3495078
Molar Refractivity
62.9021
Polarizability
24.657675
Polar Surface Area
59.32
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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