Molecule
ID:129727
General Information
Molecular Formula
C₁₀H₁₁NO₂
Molecular Mass
177.19984
Exact Mass
177.0789786
Charge
0
InChI
InChI=1S/C10H11NO2/c1-2-11-5-8-4-10-9(3-7(1)8)12-6-13-10/h3-4,11H,1-2,5-6H2
InChIKey
JHLDJOBIUVJSTG-UHFFFAOYSA-N
Canonic Smiles
C1NCc2c(C1)cc1c(c2)OCO1
Isomeric Smiles
c12OCOc1cc1CCNCc1c2
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.8780072
LogD (pH = 7.4)
-0.46669126
Log P
1.1947166
Molar Refractivity
48.3825
Polarizability
19.030293
Polar Surface Area
30.49
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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