Molecule

ID:111042

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂O₃
Molecular Mass
274.35478
Exact Mass
274.15689456
Charge
0
InChI
InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1
InChIKey
VJILEYKNALCDDV-OIISXLGYSA-N
Canonic Smiles
Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)O
Isomeric Smiles
C[C@@]1(CCC[C@@]2(C)[C@H]1CCc1ccc(O)cc21)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
1.35
LogD (pH = 5.5)
3.11
Log P
4.20
Rotatable Bonds
1
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.45
Polar Surface Area
57.53
Polarizability
30.18
Molar Refractivity
77.23
LOG S
-3.95
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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