Molecule

ID:69609

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₄
Molecular Mass
181.14548
Exact Mass
181.03750771
Charge
0
InChI
InChI=1S/C8H7NO4/c1-13-8(12)6-4-2-3-5(9-6)7(10)11/h2-4H,1H3,(H,10,11)
InChIKey
VWIOMFMPIVMLIR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc(n1)C(=O)O
Isomeric Smiles
c1(cccc(n1)C(=O)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
3.611152
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.9340203
LogD (pH = 7.4)
-2.3641138
Log P
0.98833394
Molar Refractivity
42.4386
Polarizability
16.321226
Polar Surface Area
76.49
Rotatable Bonds
3
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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