Molecule

ID:60717

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₂
Molecular Mass
219.27958
Exact Mass
219.12592879
Charge
0
InChI
InChI=1S/C13H17NO2/c1-8-7-13(2,3)14-11-9(8)5-4-6-10(11)12(15)16/h4-6,8,14H,7H2,1-3H3,(H,15,16)
InChIKey
XZQXSBCITTWAJB-UHFFFAOYSA-N
Canonic Smiles
CC1CC(C)(C)Nc2c1cccc2C(=O)O
Isomeric Smiles
c12c(C(=O)O)cccc2C(CC(N1)(C)C)C
Calculated Properties
JChem
Acid pKa
4.8480463
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.245402
LogD (pH = 7.4)
0.503348
Log P
3.2222347
Molar Refractivity
65.0242
Polarizability
24.032896
Polar Surface Area
49.33
Rotatable Bonds
1
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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