Molecule

ID:12951

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₅
Molecular Mass
226.1861
Exact Mass
226.05897143
Charge
0
InChI
InChI=1S/C9H10N2O5/c12-4-7(9(15)16)11-8(14)5-1-6(13)3-10-2-5/h1-3,7,12-13H,4H2,(H,11,14)(H,15,16)
InChIKey
NKUUBZSAYZZZBH-UHFFFAOYSA-N
Canonic Smiles
OCC(C(=O)O)NC(=O)c1cncc(c1)O
Isomeric Smiles
c1(cncc(c1)C(=O)NC(C(=O)O)CO)O
Calculated Properties
JChem
Acid pKa
2.321876
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-3.7838328
LogD (pH = 7.4)
-5.0174856
Log P
-2.4981623
Molar Refractivity
51.9793
Polarizability
19.763765
Polar Surface Area
119.75
Rotatable Bonds
4
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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