Molecule

ID:115428

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₄
Molecular Mass
221.16958
Exact Mass
221.04365572
Charge
0
InChI
InChI=1S/C9H7N3O4/c1-12-4-2-3-5(8(12)13)6-10-11-7(16-6)9(14)15/h2-4H,1H3,(H,14,15)
InChIKey
BWJAWRIRKPLWRQ-UHFFFAOYSA-N
Canonic Smiles
Cn1cccc(c1=O)c1nnc(o1)C(=O)O
Isomeric Smiles
c1(c2oc(nn2)C(=O)O)c(=O)n(ccc1)C
Calculated Properties
JChem
Acid pKa
2.5629597
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-3.5359514
LogD (pH = 7.4)
-4.205856
Log P
-0.6972618
Molar Refractivity
54.5303
Polarizability
19.127201
Polar Surface Area
96.53
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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