Molecule

ID:112347

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂O
Molecular Mass
100.15888
Exact Mass
100.088815
Charge
0
InChI
InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3,6-7H,1,4-5H2,2H3
InChIKey
UOGFCIYBLKSQHL-UHFFFAOYSA-N
Canonic Smiles
CCC(CC=C)O
Isomeric Smiles
CCC(O)CC=C
Calculated Properties
JChem
Acid pKa
18.309624
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.4404314
LogD (pH = 7.4)
1.4404314
Log P
1.4404314
Molar Refractivity
31.1218
Polarizability
12.164464
Polar Surface Area
20.23
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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