Molecule

ID:31324

General Information
Structure
Molecular Formula
C₉H₉N₃O₃
Molecular Mass
207.18606
Exact Mass
207.06439116
Charge
0
InChI
InChI=1S/C9H9N3O3/c1-5-6(4-10-12(5)2)7-3-8(9(13)14)15-11-7/h3-4H,1-2H3,(H,13,14)
InChIKey
BTSNBPGQHKIMQJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1onc(c1)c1cnn(c1C)C
Isomeric Smiles
c1(c2cc(on2)C(=O)O)c(n(nc1)C)C
Calculated Properties
JChem
Acid pKa
2.9590285
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.9568307
LogD (pH = 7.4)
-2.9072218
Log P
0.28882608
Molar Refractivity
63.451
Polarizability
20.00335
Polar Surface Area
81.15
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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