Molecule

ID:120338

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂
Molecular Mass
200.27954
Exact Mass
200.13134852
Charge
0
InChI
InChI=1S/C13H16N2/c1-8-5-6-12-10(7-8)9-3-2-4-11(14)13(9)15-12/h5-7,11,15H,2-4,14H2,1H3
InChIKey
KQJNWDCSROVGQM-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)c1CCCC(c1[nH]2)N
Isomeric Smiles
c12[nH]c3c(c1CCCC2N)cc(cc3)C
Calculated Properties
JChem
Acid pKa
16.771671
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-0.34807196
LogD (pH = 7.4)
0.7231691
Log P
2.6199918
Molar Refractivity
62.7184
Polarizability
25.475468
Polar Surface Area
41.81
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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