Molecule

ID:110697

General Information
Structure
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Molecular Formula
C₆H₁₄O
Molecular Mass
102.17476
Exact Mass
102.10446507
Charge
0
InChI
InChI=1S/C6H14O/c1-5(2)6(3,4)7/h5,7H,1-4H3
InChIKey
IKECULIHBUCAKR-UHFFFAOYSA-N
Canonic Smiles
CC(C(O)(C)C)C
Isomeric Smiles
CC(C)C(C)(C)O
Calculated Properties
JChem
Acid pKa
19.031675
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.4228777
LogD (pH = 7.4)
1.4228778
Log P
1.4228778
Molar Refractivity
31.0625
Polarizability
12.4019375
Polar Surface Area
20.23
Rotatable Bonds
1
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
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Molecule Details
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References
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Bioactivity
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