Molecule
ID:59416
General Information
Molecular Formula
C₇H₁₄O
Molecular Mass
114.18546
Exact Mass
114.10446507
Charge
0
InChI
InChI=1S/C7H14O/c1-3-7(2,8)6-4-5-6/h6,8H,3-5H2,1-2H3
InChIKey
SHRBLGWQGLJAOG-UHFFFAOYSA-N
Canonic Smiles
CCC(C1CC1)(O)C
Isomeric Smiles
C1(CC1)C(O)(CC)C
Calculated Properties
JChem
Acid pKa
19.325403
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.4816742
LogD (pH = 7.4)
1.4816743
Log P
1.4816743
Molar Refractivity
33.7843
Polarizability
13.512976
Polar Surface Area
20.23
Rotatable Bonds
2
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
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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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