Molecule

ID:2724

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N
Molecular Mass
121.17964
Exact Mass
121.08914936
Charge
0
InChI
InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3
InChIKey
DOLQYFPDPKPQSS-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)C)C
Isomeric Smiles
Cc1ccc(N)cc1C
Calculated Properties
JChem
LogD (pH = 7.4)
2.17
LogD (pH = 5.5)
2.00
Log P
2.17
Rotatable Bonds
0
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
5.18
Polar Surface Area
26.02
Polarizability
14.41
Molar Refractivity
40.84
LOG S
-2.21
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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