Molecule

ID:112310

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₂
Molecular Mass
219.27958
Exact Mass
219.12592879
Charge
0
InChI
InChI=1S/C13H17NO2/c14-9-13(15)16-12-8-4-3-7-11(12)10-5-1-2-6-10/h3-4,7-8,10H,1-2,5-6,9,14H2
InChIKey
UIVHUHUKYQWXPI-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)Oc1ccccc1C1CCCC1
Isomeric Smiles
NCC(=O)Oc1ccccc1C1CCCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.8945511
LogD (pH = 7.4)
2.2009814
Log P
2.3267975
Molar Refractivity
62.140697
Polarizability
24.68109
Polar Surface Area
52.32
Rotatable Bonds
4
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
No Data Available
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Molecule Details
References
Bioactivity
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