Molecule

ID:60802

General Information
Structure
Molecular Formula
C₁₃H₁₅N
Molecular Mass
185.2649
Exact Mass
185.12044949
Charge
0
InChI
InChI=1S/C13H15N/c1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13/h2-5,9,14H,6-8H2,1H3
InChIKey
RPHFTDJMHACDKH-UHFFFAOYSA-N
Canonic Smiles
CC1CCc2c(C1)c1ccccc1[nH]2
Isomeric Smiles
c12c([nH]c3c1cccc3)CCC(C2)C
Calculated Properties
JChem
Acid pKa
17.247461
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
3.5753748
LogD (pH = 7.4)
3.5753748
Log P
3.5753748
Molar Refractivity
59.2068
Polarizability
23.967997
Polar Surface Area
15.79
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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