Molecule

ID:4739

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀O₃
Molecular Mass
260.3282
Exact Mass
260.1412445
Charge
0
InChI
InChI=1S/C16H20O3/c1-11-6-7-16(9-17)8-14(11)15(19-10-16)12-2-4-13(18)5-3-12/h2-6,14-15,17-18H,7-10H2,1H3/t14-,15+,16-/m0/s1
InChIKey
XXIFNRNIQJKFLP-XHSDSOJGSA-N
Canonic Smiles
OC[C@]12CO[C@H]([C@@H](C2)C(=CC1)C)c1ccc(cc1)O
Isomeric Smiles
C1[C@H]2C(=CC[C@]1(CO)CO[C@H]2c1ccc(O)cc1)C
Calculated Properties
JChem
Acid pKa
9.471971
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1450021
LogD (pH = 7.4)
2.1414053
Log P
2.1450481
Molar Refractivity
74.7316
Polarizability
28.95279
Polar Surface Area
49.69
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.04
LOG S
-3.36
Solubility (Water)
1.13e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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