Molecule

ID:10468

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-10(2,3)13-9-6-4-5-8(7-12)11-9/h4-7H,1-3H3
InChIKey
MGCFGUKZOQKUSP-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc(n1)OC(C)(C)C
Isomeric Smiles
c1c(nc(cc1)OC(C)(C)C)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6333373
LogD (pH = 7.4)
2.6333644
Log P
2.6333647
Molar Refractivity
50.6822
Polarizability
19.376526
Polar Surface Area
39.19
Rotatable Bonds
3
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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