Molecule

ID:12755

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-11-6-8-7-12-9-4-2-3-5-10(9)13-8/h2-5,8,11H,6-7H2,1H3
InChIKey
RPZMFKMYOVWSQN-UHFFFAOYSA-N
Canonic Smiles
CNCC1COc2c(O1)cccc2
Isomeric Smiles
c1ccc2c(c1)OC(CO2)CNC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.9353573
LogD (pH = 7.4)
-0.6275857
Log P
1.181742
Molar Refractivity
49.41
Polarizability
19.84326
Polar Surface Area
30.49
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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