Molecule

ID:88746

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₂
Molecular Mass
203.23712
Exact Mass
203.09462866
Charge
0
InChI
InChI=1S/C12H13NO2/c13-9-10-1-3-11(4-2-10)15-12-5-7-14-8-6-12/h1-4,12H,5-8H2
InChIKey
ITXQSYHCKPGZLV-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)OC1CCOCC1
Isomeric Smiles
N#Cc1ccc(cc1)OC1CCOCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6328568
LogD (pH = 7.4)
1.6328568
Log P
1.6328568
Molar Refractivity
56.7183
Polarizability
22.003664
Polar Surface Area
42.25
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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