Molecule

ID:29847

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N
Molecular Mass
187.28078
Exact Mass
187.13609955
Charge
0
InChI
InChI=1S/C13H17N/c1-9-5-6-11-10(7-9)8-12(14-11)13(2,3)4/h5-8,14H,1-4H3
InChIKey
YFVKHVKAHXPBKH-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)cc([nH]2)C(C)(C)C
Isomeric Smiles
c1([nH]c2c(c1)cc(cc2)C)C(C)(C)C
Calculated Properties
JChem
Acid pKa
16.49532
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
4.0504866
LogD (pH = 7.4)
4.0504866
Log P
4.0504866
Molar Refractivity
60.7291
Polarizability
24.718367
Polar Surface Area
15.79
Rotatable Bonds
1
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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