Molecule

ID:80980

General Information
Structure
Molecular Formula
C₉H₁₁N
Molecular Mass
133.19034
Exact Mass
133.08914936
Charge
0
InChI
InChI=1S/C9H11N/c1-4-9(2,3)10-7-5-6-8-10/h1,5-8H,2-3H3
InChIKey
JXGWDXZURPWJMX-UHFFFAOYSA-N
Canonic Smiles
C#CC(n1cccc1)(C)C
Isomeric Smiles
n1(C(C)(C)C#C)cccc1
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
2.2020407
LogD (pH = 7.4)
2.2020407
Log P
2.2020407
Molar Refractivity
42.3507
Polarizability
16.167784
Polar Surface Area
4.93
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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