Molecule

ID:70579

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₄
Molecular Mass
180.15742
Exact Mass
180.04225874
Charge
0
InChI
InChI=1S/C9H8O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey
PMZBHPUNQNKBOA-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(cc(c1)C(=O)O)C(=O)O
Isomeric Smiles
C(=O)(c1cc(C(=O)O)cc(c1)C)O
Calculated Properties
JChem
Acid pKa
3.551333
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.2915682
LogD (pH = 7.4)
-4.4989524
Log P
1.801833
Molar Refractivity
45.6116
Polarizability
16.828638
Polar Surface Area
74.6
Rotatable Bonds
2
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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