Molecule

ID:125373

General Information
Structure
MolImage
Molecular Formula
C₇H₈O₅
Molecular Mass
172.13542
Exact Mass
172.03717336
Charge
0
InChI
InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1
InChIKey
SLWWJZMPHJJOPH-PHDIDXHHSA-N
Canonic Smiles
O[C@@H]1CC(=CC(=O)[C@H]1O)C(=O)O
Isomeric Smiles
O=C1C=C(C(=O)O)C[C@@H](O)[C@@H]1O
Calculated Properties
JChem
LogD (pH = 7.4)
-4.50
LogD (pH = 5.5)
-3.47
Log P
-1.02
Rotatable Bonds
1
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
3.02
Polar Surface Area
94.83
Polarizability
14.91
Molar Refractivity
38.19
LOG S
-0.51
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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