Molecule

ID:91046

General Information
Structure
Molecular Formula
C₁₂H₁₆O
Molecular Mass
176.25484
Exact Mass
176.12011513
Charge
0
InChI
InChI=1S/C12H16O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10,13H,1-5H2
InChIKey
OAHMVZYHIJQTQC-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)C1CCCCC1
Isomeric Smiles
Oc1ccc(cc1)C1CCCCC1
Calculated Properties
JChem
Acid pKa
10.256832
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.7846622
LogD (pH = 7.4)
3.7840695
Log P
3.7846696
Molar Refractivity
54.2305
Polarizability
21.193583
Polar Surface Area
20.23
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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