Molecule
ID:20500
General Information
Molecular Formula
C₉H₁₃NO
Molecular Mass
151.20562
Exact Mass
151.09971404
Charge
0
InChI
InChI=1S/C9H13NO/c1-3-11-8-4-5-9(10)7(2)6-8/h4-6H,3,10H2,1-2H3
InChIKey
GQMOFUZZCSQSNP-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(c(c1)C)N
Isomeric Smiles
c1(c(ccc(c1)OCC)N)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7365242
LogD (pH = 7.4)
1.8551323
Log P
1.8568779
Molar Refractivity
47.0114
Polarizability
17.595095
Polar Surface Area
35.25
Rotatable Bonds
2
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
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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