Molecule

ID:85892

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N
Molecular Mass
171.23832
Exact Mass
171.10479942
Charge
0
InChI
InChI=1S/C12H13N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
InChIKey
GDXMFFGTPGAGGX-UHFFFAOYSA-N
Canonic Smiles
N#CC1(CCCC1)c1ccccc1
Isomeric Smiles
N#CC1(c2ccccc2)CCCC1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.193355
LogD (pH = 7.4)
3.193355
Log P
3.193355
Molar Refractivity
52.8202
Polarizability
20.512758
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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