Molecule

ID:17185

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₂
Molecular Mass
217.2637
Exact Mass
217.11027873
Charge
0
InChI
InChI=1S/C13H15NO2/c1-2-14-9-10(7-8-13(15)16)11-5-3-4-6-12(11)14/h3-6,9H,2,7-8H2,1H3,(H,15,16)
InChIKey
SILYAVVCDYJNHK-UHFFFAOYSA-N
Canonic Smiles
CCn1cc(c2c1cccc2)CCC(=O)O
Isomeric Smiles
c12c(n(cc1CCC(=O)O)CC)cccc2
Calculated Properties
JChem
Acid pKa
4.8905497
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0304382
LogD (pH = 7.4)
0.2636272
Log P
2.7348087
Molar Refractivity
62.6984
Polarizability
25.17556
Polar Surface Area
42.23
Rotatable Bonds
4
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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