Molecule

ID:102008

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂
Molecular Mass
200.27954
Exact Mass
200.13134852
Charge
0
InChI
InChI=1S/C13H16N2/c14-11-13(12-7-3-1-4-8-12)15-9-5-2-6-10-15/h1,3-4,7-8,13H,2,5-6,9-10H2
InChIKey
IXQJQHORYHYKBD-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ccccc1)N1CCCCC1
Isomeric Smiles
N1(C(C#N)c2ccccc2)CCCCC1
Calculated Properties
JChem
Acid pKa
14.92007
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.110735
LogD (pH = 7.4)
2.5046375
Log P
2.5128973
Molar Refractivity
61.5519
Polarizability
23.877607
Polar Surface Area
27.03
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
No Data Available
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Molecule Details
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References
Bioactivity
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