Molecule

ID:74444

General Information
Structure
MolImage
Molecular Formula
C₅H₁₂O₂
Molecular Mass
104.14758
Exact Mass
104.08372962
Charge
0
InChI
InChI=1S/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3
InChIKey
GTCCGKPBSJZVRZ-UHFFFAOYSA-N
Canonic Smiles
CC(CC(O)C)O
Isomeric Smiles
OC(CC(C)O)C
Calculated Properties
JChem
Acid pKa
15.279934
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.31556928
LogD (pH = 7.4)
-0.3155693
Log P
-0.31556928
Molar Refractivity
28.2566
Polarizability
11.190113
Polar Surface Area
40.46
Rotatable Bonds
2
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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