Molecule

ID:87171

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₄
Molecular Mass
181.14548
Exact Mass
181.03750771
Charge
0
InChI
InChI=1S/C8H7NO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
InChIKey
OXSANYRLJHSQEP-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)C(=O)O)C(=O)O
Isomeric Smiles
Nc1ccc(c(c1)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.662789
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.5060521
LogD (pH = 7.4)
-4.1538916
Log P
0.30148232
Molar Refractivity
45.2708
Polarizability
16.255518
Polar Surface Area
100.62
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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