Molecule
ID:122048
General Information
Molecular Formula
C₉H₉N₃O₃
Molecular Mass
207.18606
Exact Mass
207.06439116
Charge
0
InChI
InChI=1S/C9H9N3O3/c10-7-4-8(13)11-9(14)12(7)5-6-2-1-3-15-6/h1-4H,5,10H2,(H,11,13,14)
InChIKey
GHRQDNKXGRCCNU-UHFFFAOYSA-N
Canonic Smiles
O=c1cc(N)n(c(=O)[nH]1)Cc1ccco1
Isomeric Smiles
n1(c(=O)[nH]c(=O)cc1N)Cc1occc1
Calculated Properties
JChem
Acid pKa
9.656536
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.34966466
LogD (pH = 7.4)
-0.35048568
Log P
-0.34809452
Molar Refractivity
60.8055
Polarizability
19.102562
Polar Surface Area
88.57
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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