Molecule

ID:18206

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₂O₂
Molecular Mass
256.29974
Exact Mass
256.12117776
Charge
0
InChI
InChI=1S/C15H16N2O2/c1-2-17-8-7-13-11(9-17)14(15(18)19)10-5-3-4-6-12(10)16-13/h3-6H,2,7-9H2,1H3,(H,18,19)
InChIKey
SJUVKSDEXHEPSA-UHFFFAOYSA-N
Canonic Smiles
CCN1CCc2c(C1)c(C(=O)O)c1c(n2)cccc1
Isomeric Smiles
c12c(c3c(nc1CCN(C2)CC)cccc3)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0796986
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.5321205
LogD (pH = 7.4)
-0.86247915
Log P
-0.52970505
Molar Refractivity
73.2586
Polarizability
29.203444
Polar Surface Area
53.43
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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