Molecule

ID:14640

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₂
Molecular Mass
219.27958
Exact Mass
219.12592879
Charge
0
InChI
InChI=1S/C13H17NO2/c1-10-6-8-14(9-7-10)12-4-2-11(3-5-12)13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)
InChIKey
ZIFMYTNXBNDWLU-UHFFFAOYSA-N
Canonic Smiles
CC1CCN(CC1)c1ccc(cc1)C(=O)O
Isomeric Smiles
c1(N2CCC(CC2)C)ccc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.846887
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0017133
LogD (pH = 7.4)
0.24584287
Log P
2.6052518
Molar Refractivity
64.4334
Polarizability
24.108717
Polar Surface Area
40.54
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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