Molecule

ID:79614

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₂O₃
Molecular Mass
250.33338
Exact Mass
250.15689456
Charge
0
InChI
InChI=1S/C15H22O3/c1-14(2,3)10-7-9(13(17)18)8-11(12(10)16)15(4,5)6/h7-8,16H,1-6H3,(H,17,18)
InChIKey
YEXOWHQZWLCHHD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
Isomeric Smiles
O=C(c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)O
Calculated Properties
JChem
Acid pKa
4.3589354
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.2477794
LogD (pH = 7.4)
1.4979389
Log P
4.417376
Molar Refractivity
72.6269
Polarizability
27.828638
Polar Surface Area
57.53
Rotatable Bonds
3
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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