Molecule
ID:119166
General Information
Molecular Formula
C₈H₈O₅
Molecular Mass
184.14612
Exact Mass
184.03717336
Charge
0
InChI
InChI=1S/C8H8O5/c9-7(10)4-5(8(11)12)6-2-1-3-13-6/h1-3,5H,4H2,(H,9,10)(H,11,12)
InChIKey
KVPVQYAXHHBVBF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccco1)C(=O)O
Isomeric Smiles
C(c1occc1)(C(=O)O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.75297
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.7782859
LogD (pH = 7.4)
-4.9756823
Log P
0.33855394
Molar Refractivity
40.5974
Polarizability
15.802652
Polar Surface Area
87.74
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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