Molecule

ID:119443

General Information
Structure
MolImage
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/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
InChIKey
JXOHGGNKMLTUBP-HSUXUTPPSA-N
Canonic Smiles
O[C@@H]1CC(=C[C@H]([C@H]1O)O)C(=O)O
Isomeric Smiles
C1(=C[C@H]([C@H]([C@@H](C1)O)O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
4.103319
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-3.0506496
LogD (pH = 7.4)
-4.7369246
Log P
-1.6400741
Molar Refractivity
38.9603
Polarizability
15.229941
Polar Surface Area
97.99
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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