Molecule

ID:76541

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O₄
Molecular Mass
235.19616
Exact Mass
235.05930578
Charge
0
InChI
InChI=1S/C10H7N3O3.H2O/c14-9(15)7-5-12-10(16)13-8(7)6-1-3-11-4-2-6;/h1-5H,(H,14,15)(H,12,13,16);1H2
InChIKey
OTHTZYIYUSSBGD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c[nH]c(=O)nc1c1ccncc1.O
Isomeric Smiles
n1ccc(cc1)c1nc(=O)[nH]cc1C(=O)O.O
Calculated Properties
JChem
Acid pKa
2.493697
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.744956
LogD (pH = 7.4)
-3.8261237
Log P
-1.3632219
Molar Refractivity
53.7387
Polarizability
20.19779
Polar Surface Area
91.65
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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