Molecule

ID:77652

General Information
Structure
Molecular Formula
C₇H₁₂O₄
Molecular Mass
160.16778
Exact Mass
160.07355886
Charge
0
InChI
InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKey
SYEOWUNSTUDKGM-YFKPBYRVSA-N
Canonic Smiles
OC(=O)CC[C@@H](CC(=O)O)C
Isomeric Smiles
OC(=O)CC[C@@H](CC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.043116
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4502734
LogD (pH = 7.4)
-4.929155
Log P
0.7776735
Molar Refractivity
37.2876
Polarizability
14.779827
Polar Surface Area
74.6
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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