Molecule

ID:79477

General Information
Structure
Molecular Formula
C₁₃H₁₆O
Molecular Mass
188.26554
Exact Mass
188.12011513
Charge
0
InChI
InChI=1S/C13H16O/c1-3-5-6-11-14-13-9-7-12(4-2)8-10-13/h2,7-10H,3,5-6,11H2,1H3
InChIKey
MKSWQHOPSDCVMS-UHFFFAOYSA-N
Canonic Smiles
CCCCCOc1ccc(cc1)C#C
Isomeric Smiles
O(c1ccc(cc1)C#C)CCCCC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.7348776
LogD (pH = 7.4)
3.7348776
Log P
3.7348776
Molar Refractivity
56.1681
Polarizability
22.818617
Polar Surface Area
9.23
Rotatable Bonds
5
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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