Molecule

ID:31651

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₂
Molecular Mass
207.26888
Exact Mass
207.12592879
Charge
0
InChI
InChI=1S/C12H17NO2/c13-8-10-3-1-4-11(7-10)15-9-12-5-2-6-14-12/h1,3-4,7,12H,2,5-6,8-9,13H2
InChIKey
VQHVEECMNCLZGU-UHFFFAOYSA-N
Canonic Smiles
NCc1cccc(c1)OCC1CCCO1
Isomeric Smiles
O1C(COc2cc(CN)ccc2)CCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6205211
LogD (pH = 7.4)
-0.6260847
Log P
1.3599321
Molar Refractivity
59.2493
Polarizability
23.53904
Polar Surface Area
44.48
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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