Molecule

ID:3531

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N
Molecular Mass
171.23832
Exact Mass
171.10479942
Charge
0
InChI
InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m0/s1
InChIKey
RUOKEQAAGRXIBM-LBPRGKRZSA-N
Canonic Smiles
C#CCN[C@H]1CCc2c1cccc2
Isomeric Smiles
C#CCN[C@H]1CCc2c1cccc2
Calculated Properties
JChem
LogD (pH = 7.4)
1.27
LogD (pH = 5.5)
-0.43
Log P
2.30
Rotatable Bonds
2
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
8.40
Polar Surface Area
12.03
Polarizability
20.16
Molar Refractivity
54.47
LOG S
-2.47
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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