Molecule

ID:79606

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂O₂
Molecular Mass
222.32328
Exact Mass
222.16197994
Charge
0
InChI
InChI=1S/C14H22O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,15-16H,1-6H3
InChIKey
PJZLSMMERMMQBJ-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(cc(c1O)C(C)(C)C)C(C)(C)C
Isomeric Smiles
Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)O
Calculated Properties
JChem
Acid pKa
9.6917
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.4562
LogD (pH = 7.4)
4.4540286
Log P
4.456228
Molar Refractivity
67.3516
Polarizability
26.117836
Polar Surface Area
40.46
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation