Molecule

ID:10241

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₄
Molecular Mass
181.14548
Exact Mass
181.03750771
Charge
0
InChI
InChI=1S/C8H7NO4/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
InChIKey
LDOMKUVUXZRECL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1N)C(=O)O
Isomeric Smiles
c1(cccc(c1N)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
4.002936
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.2784957
LogD (pH = 7.4)
-3.7317731
Log P
1.7594857
Molar Refractivity
45.2708
Polarizability
16.255606
Polar Surface Area
100.62
Rotatable Bonds
2
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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