Molecule

ID:11617

General Information
Structure
Molecular Formula
C₁₂H₁₃NO₂
Molecular Mass
203.23712
Exact Mass
203.09462866
Charge
0
InChI
InChI=1S/C12H13NO2/c1-14-11-6-4-10(5-7-11)13-9-12-3-2-8-15-12/h2-8,13H,9H2,1H3
InChIKey
XOLWFGQYSFKMFU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NCc1ccco1
Isomeric Smiles
c1(occc1)CNc1ccc(cc1)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0530477
LogD (pH = 7.4)
2.0728145
Log P
2.0730724
Molar Refractivity
59.7185
Polarizability
22.279629
Polar Surface Area
34.4
Rotatable Bonds
4
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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