Molecule

ID:115426

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₃
Molecular Mass
207.18606
Exact Mass
207.06439116
Charge
0
InChI
InChI=1S/C9H9N3O3/c1-11-7-6(5(13)3-4-10-7)8(14)12(2)9(11)15/h3-4H,1-2H3,(H,10,13)
InChIKey
GDUBTDUSGDABQN-UHFFFAOYSA-N
Canonic Smiles
Oc1ccnc2c1c(=O)n(c(=O)n2C)C
Isomeric Smiles
n1(c(=O)n(c2c(c1=O)c(ccn2)O)C)C
Calculated Properties
JChem
Acid pKa
8.497475
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.55747813
LogD (pH = 7.4)
0.52530044
Log P
0.5579095
Molar Refractivity
51.9262
Polarizability
18.993902
Polar Surface Area
73.74
Rotatable Bonds
0
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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