Molecule

ID:2617

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₈O₃
Molecular Mass
186.24812
Exact Mass
186.12559444
Charge
0
InChI
InChI=1S/C10H18O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7,9,12-13H,4-5H2,1-3H3/t6-,7+/m1/s1
InChIKey
KAXFPJKKGITBPU-RQJHMYQMSA-N
Canonic Smiles
OC(C[C@@H]1CC(=O)[C@H](C1(C)C)C)O
Isomeric Smiles
OC(O)C[C@H]1C(C)(C)[C@H](C)C(=O)C1
Calculated Properties
JChem
Acid pKa
12.5521755
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.8756618
LogD (pH = 7.4)
0.87565875
Log P
0.87566185
Molar Refractivity
49.4632
Polarizability
19.750721
Polar Surface Area
57.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.76
LOG S
-0.67
Solubility (Water)
3.99e+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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