Molecule

ID:101229

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₂
Molecular Mass
207.26888
Exact Mass
207.12592879
Charge
0
InChI
InChI=1S/C12H17NO2/c14-10-12-3-1-2-11(8-12)9-13-4-6-15-7-5-13/h1-3,8,14H,4-7,9-10H2
InChIKey
KFSCOCJCNMSXOK-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc(c1)CN1CCOCC1
Isomeric Smiles
N1(Cc2cc(CO)ccc2)CCOCC1
Calculated Properties
JChem
Acid pKa
14.98876
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.39575014
LogD (pH = 7.4)
0.8302183
Log P
0.92879236
Molar Refractivity
60.4911
Polarizability
23.476389
Polar Surface Area
32.7
Rotatable Bonds
3
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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