Molecule

ID:2515

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀O₅
Molecular Mass
174.1513
Exact Mass
174.05282342
Charge
0
InChI
InChI=1S/C7H10O5/c8-4-1-2-7(12,6(10)11)3-5(4)9/h1-2,4-5,8-9,12H,3H2,(H,10,11)/t4-,5-,7+/m0/s1
InChIKey
VTEDVYGIJPLVFF-KZLJYQGOSA-N
Canonic Smiles
O[C@H]1C=C[C@](C[C@@H]1O)(O)C(=O)O
Isomeric Smiles
O[C@H]1C[C@](O)(C=C[C@@H]1O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4867506
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-3.602108
LogD (pH = 7.4)
-4.9769998
Log P
-1.5976989
Molar Refractivity
39.1959
Polarizability
15.229941
Polar Surface Area
97.99
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.68
LOG S
0.24
Solubility (Water)
3.03e+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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