Molecule

ID:43543

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₄
Molecular Mass
180.15742
Exact Mass
180.04225874
Charge
0
InChI
InChI=1S/C9H8O4/c10-6-2-1-3-7-8(6)5(4-13-7)9(11)12/h4H,1-3H2,(H,11,12)
InChIKey
FABBWECRHZNMDQ-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCc2c1c(co2)C(=O)O
Isomeric Smiles
c1(c2c(oc1)CCCC2=O)C(=O)O
Calculated Properties
JChem
Acid pKa
5.2178755
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.37868285
LogD (pH = 7.4)
-1.3228315
Log P
0.8430468
Molar Refractivity
44.1278
Polarizability
16.3451
Polar Surface Area
67.51
Rotatable Bonds
1
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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