Molecule

ID:8085

General Information
Structure
Molecular Formula
C₁₂H₁₅N
Molecular Mass
173.2542
Exact Mass
173.12044949
Charge
0
InChI
InChI=1S/C12H15N/c1-8-7-9(2)11(4)12(5-6-13)10(8)3/h7H,5H2,1-4H3
InChIKey
RGNMZRMZCWNPPU-UHFFFAOYSA-N
Canonic Smiles
N#CCc1c(C)c(C)cc(c1C)C
Isomeric Smiles
c1(cc(c(c(c1C)CC#N)C)C)C
Calculated Properties
JChem
Acid pKa
14.804458
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.7226286
LogD (pH = 7.4)
3.7226286
Log P
3.7226286
Molar Refractivity
56.5097
Polarizability
20.931961
Polar Surface Area
23.79
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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