Molecule

ID:78196

General Information
Structure
MolImage
Molecular Formula
C₅H₁₀O₃
Molecular Mass
118.1311
Exact Mass
118.06299418
Charge
0
InChI
InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m0/s1
InChIKey
NGEWQZIDQIYUNV-BYPYZUCNSA-N
Canonic Smiles
O[C@H](C(=O)O)C(C)C
Isomeric Smiles
O=C(O)[C@H](C(C)C)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.66
LogD (pH = 5.5)
-0.96
Log P
0.42
Rotatable Bonds
2
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.14
Polar Surface Area
57.53
Polarizability
11.78
Molar Refractivity
27.84
LOG S
-0.54
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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