Molecule

ID:3946

General Information
Structure
Molecular Formula
C₇H₁₀O₅
Molecular Mass
174.1513
Exact Mass
174.05282342
Charge
0
InChI
InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,3,5-6,8-10H,2H2,(H,11,12)/t3-,5-,6+/m1/s1
InChIKey
YVYKOQWMJZXRRM-PUFIMZNGSA-N
Canonic Smiles
OC(=O)[C@H]1C[C@@H](O)[C@H](C(=C1)O)O
Isomeric Smiles
O[C@@H]1C[C@@H](C=C(O)[C@@H]1O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9420965
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-3.0196912
LogD (pH = 7.4)
-4.9773726
Log P
-1.4483267
Molar Refractivity
39.7318
Polarizability
15.229941
Polar Surface Area
97.99
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.47
LOG S
0.02
Solubility (Water)
1.84e+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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