Molecule

ID:63553

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₅
Molecular Mass
196.15682
Exact Mass
196.03717336
Charge
0
InChI
InChI=1S/C9H8O5/c10-6-3-1-5(2-4-7(11)12)8(13)9(6)14/h1-4,10,13-14H,(H,11,12)/b4-2+
InChIKey
RHGWNBSOWGUGPA-DUXPYHPUSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(c(c1O)O)O
Isomeric Smiles
c1(/C=C/C(=O)O)ccc(O)c(O)c1O
Calculated Properties
JChem
Acid pKa
3.3771365
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-0.8842104
LogD (pH = 7.4)
-2.1973698
Log P
1.2253903
Molar Refractivity
49.0026
Polarizability
18.118742
Polar Surface Area
97.99
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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