Molecule

ID:79484

General Information
Structure
Molecular Formula
C₁₃H₁₆
Molecular Mass
172.26614
Exact Mass
172.12520051
Charge
0
InChI
InChI=1S/C13H16/c1-3-5-6-7-13-10-8-12(4-2)9-11-13/h2,8-11H,3,5-7H2,1H3
InChIKey
APGNXGIUUTWIRE-UHFFFAOYSA-N
Canonic Smiles
CCCCCc1ccc(cc1)C#C
Isomeric Smiles
C#Cc1ccc(cc1)CCCCC
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.415777
LogD (pH = 7.4)
4.415777
Log P
4.415777
Molar Refractivity
54.6755
Polarizability
22.11793
Polar Surface Area
0.0
Rotatable Bonds
4
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
References
Bioactivity
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