Molecule

ID:4556

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆O
Molecular Mass
212.28694
Exact Mass
212.12011513
Charge
0
InChI
InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3
InChIKey
QBDSZLJBMIMQRS-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)C(c1ccccc1)(C)C
Isomeric Smiles
Oc1ccc(cc1)C(C)(C)c1ccccc1
Calculated Properties
JChem
Acid pKa
10.077017
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.3485293
LogD (pH = 7.4)
4.3476334
Log P
4.348541
Molar Refractivity
77.2942
Polarizability
26.028591
Polar Surface Area
20.23
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.7
LOG S
-4.01
Solubility (Water)
2.09e-02 g/l
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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