Molecule

ID:28173

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₄
Molecular Mass
180.15742
Exact Mass
180.04225874
Charge
0
InChI
InChI=1S/C9H8O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,10,11)
InChIKey
HMBHAQMOBKLWRX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1COc2c(O1)cccc2
Isomeric Smiles
C1(Oc2c(OC1)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.164425
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1343207
LogD (pH = 7.4)
-2.275175
Log P
1.1763179
Molar Refractivity
42.8453
Polarizability
17.061523
Polar Surface Area
55.76
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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