Molecule

ID:14865

General Information
Structure
Molecular Formula
C₁₃H₁₆N₂
Molecular Mass
200.27954
Exact Mass
200.13134852
Charge
0
InChI
InChI=1S/C13H16N2/c14-8-9-5-6-13-11(7-9)10-3-1-2-4-12(10)15-13/h5-7,15H,1-4,8,14H2
InChIKey
OXKJSEIAGBEFTK-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc2c(c1)c1CCCCc1[nH]2
Isomeric Smiles
c12c3c([nH]c1ccc(c2)CN)CCCC3
Calculated Properties
JChem
Acid pKa
17.251356
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-0.5637339
LogD (pH = 7.4)
0.44818074
Log P
2.414124
Molar Refractivity
63.1316
Polarizability
25.472582
Polar Surface Area
41.81
Rotatable Bonds
1
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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