Molecule
ID:83532
General Information
Molecular Formula
C₉H₂₀O
Molecular Mass
144.2545
Exact Mass
144.15141526
Charge
0
InChI
InChI=1S/C9H20O/c1-7(2)6-9(4,5)8(3)10/h7-8,10H,6H2,1-5H3
InChIKey
PNCCXTCWYPQYEO-UHFFFAOYSA-N
Canonic Smiles
CC(CC(C(O)C)(C)C)C
Isomeric Smiles
OC(C(CC(C)C)(C)C)C
Calculated Properties
JChem
Acid pKa
18.779469
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6964583
LogD (pH = 7.4)
2.6964583
Log P
2.6964583
Molar Refractivity
44.573
Polarizability
17.937511
Polar Surface Area
20.23
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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