Molecule

ID:18606

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₂
Molecular Mass
219.27958
Exact Mass
219.12592879
Charge
0
InChI
InChI=1S/C13H17NO2/c1-2-7-14-9-11-6-4-3-5-10(11)8-12(14)13(15)16/h3-6,12H,2,7-9H2,1H3,(H,15,16)
InChIKey
HMJCXIFTVVYBDK-UHFFFAOYSA-N
Canonic Smiles
CCCN1Cc2ccccc2CC1C(=O)O
Isomeric Smiles
N1(C(Cc2c(C1)cccc2)C(=O)O)CCC
Calculated Properties
JChem
Acid pKa
1.7888207
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.2060285
LogD (pH = 7.4)
-0.20750444
Log P
-0.20602325
Molar Refractivity
63.0128
Polarizability
24.519325
Polar Surface Area
40.54
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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