Molecule

ID:69787

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂O
Molecular Mass
100.15888
Exact Mass
100.088815
Charge
0
InChI
InChI=1S/C6H12O/c1-6(7)4-2-3-5-6/h7H,2-5H2,1H3
InChIKey
CAKWRXVKWGUISE-UHFFFAOYSA-N
Canonic Smiles
CC1(O)CCCC1
Isomeric Smiles
C1(CCCC1)(O)C
Calculated Properties
JChem
Acid pKa
18.804565
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.1167014
LogD (pH = 7.4)
1.1167015
Log P
1.1167015
Molar Refractivity
29.3127
Polarizability
11.669966
Polar Surface Area
20.23
Rotatable Bonds
0
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
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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