Molecule

ID:3031

General Information
Structure
MolImage
Molecular Formula
C₄H₄O₅--
Molecular Mass
132.07156
Exact Mass
132.00587323
Charge
-2
InChI
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h1-2,5-7H,(H,8,9)/p-2/t2-/m1/s1
InChIKey
QFBHYOKSQPPXHZ-UWTATZPHSA-L
Canonic Smiles
[O-]/C(=C/[C@H](C(=O)[O-])O)/O
Isomeric Smiles
O[C@H](/C=C(\O)/[O-])C(=O)[O-]
Calculated Properties
JChem
Acid pKa
3.1017313
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-4.220724
LogD (pH = 7.4)
-7.012311
Log P
-0.40971854
Molar Refractivity
57.8975
Polarizability
10.140994
Polar Surface Area
103.65
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.01
LOG S
0.61
Solubility (Water)
6.91e+02 g/l
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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