Molecule

ID:129387

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄O₄
Molecular Mass
162.18366
Exact Mass
162.08920893
Charge
0
InChI
InChI=1S/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7+/m1/s1
InChIKey
GOYBREOSJSERKM-VQVTYTSYSA-N
Canonic Smiles
CO[C@H]([C@H]([C@H](O)C)O)CC=O
Isomeric Smiles
C[C@H]([C@@H]([C@H](CC=O)OC)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.16
LogD (pH = 5.5)
-1.16
Log P
-1.16
Rotatable Bonds
5
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
13.20
Polar Surface Area
66.76
Polarizability
16.56
Molar Refractivity
39.21
LOG S
0.51
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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