Molecule

ID:64401

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₄
Molecular Mass
180.15742
Exact Mass
180.04225874
Charge
0
InChI
InChI=1S/C9H8O4/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1-3H,4-5H2,(H,10,11)
InChIKey
VCLSWKVAHAJSFL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1OCCO2
Isomeric Smiles
c1(c2c(OCCO2)ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4797895
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8671353
LogD (pH = 7.4)
-2.2373621
Log P
1.1439612
Molar Refractivity
44.2716
Polarizability
17.036741
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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