Molecule

ID:66380

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₂
Molecular Mass
207.26888
Exact Mass
207.12592879
Charge
0
InChI
InChI=1S/C12H17NO2/c14-9-10-1-3-11(4-2-10)13-7-5-12(15)6-8-13/h1-4,12,14-15H,5-9H2
InChIKey
HHSLCCVWYRRLNH-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1)N1CCC(CC1)O
Isomeric Smiles
N1(CCC(CC1)O)c1ccc(cc1)CO
Calculated Properties
JChem
Acid pKa
14.859832
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.558706
LogD (pH = 7.4)
0.63099533
Log P
0.6319995
Molar Refractivity
61.0268
Polarizability
23.019247
Polar Surface Area
43.7
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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