Molecule

ID:87173

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₄
Molecular Mass
181.14548
Exact Mass
181.03750771
Charge
0
InChI
InChI=1S/C8H7NO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
InChIKey
GPNNOCMCNFXRAO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)N)C(=O)O
Isomeric Smiles
Nc1c(ccc(c1)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
4.033044
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.84909743
LogD (pH = 7.4)
-4.199667
Log P
1.1094856
Molar Refractivity
45.2708
Polarizability
16.255089
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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