Molecule

ID:25256

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O
Molecular Mass
190.28142
Exact Mass
190.1357652
Charge
0
InChI
InChI=1S/C13H18O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-10H,4-5H2,1-3H3
InChIKey
FZJUFJKVIYFBSY-UHFFFAOYSA-N
Canonic Smiles
O=CCCc1ccc(cc1)C(C)(C)C
Isomeric Smiles
C(c1ccc(cc1)CCC=O)(C)(C)C
Calculated Properties
JChem
Acid pKa
15.290589
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.4420028
LogD (pH = 7.4)
3.4420028
Log P
3.4420028
Molar Refractivity
59.7071
Polarizability
23.242271
Polar Surface Area
17.07
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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