Molecule
ID:29846
General Information
Molecular Formula
C₁₃H₁₇N
Molecular Mass
187.28078
Exact Mass
187.13609955
Charge
0
InChI
InChI=1S/C13H17N/c1-9-5-6-10-8-12(13(2,3)4)14-11(10)7-9/h5-8,14H,1-4H3
InChIKey
ZNMVKXJAUKMBIZ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)[nH]c(c2)C(C)(C)C
Isomeric Smiles
c1c(cc2c(c1)cc([nH]2)C(C)(C)C)C
Calculated Properties
JChem
Acid pKa
16.436275
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
24.718018
Polar Surface Area
15.79
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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