Molecule

ID:31309

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇N₃O₃
Molecular Mass
229.19158
Exact Mass
229.0487411
Charge
0
InChI
InChI=1S/C11H7N3O3/c15-11(16)7-6-10-12-4-3-8(14(10)13-7)9-2-1-5-17-9/h1-6H,(H,15,16)
InChIKey
WVANFBWIAZCONH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn2c(c1)nccc2c1ccco1
Isomeric Smiles
n12nc(cc1nccc2c1occc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.133177
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0161328
LogD (pH = 7.4)
-2.1326318
Log P
1.323879
Molar Refractivity
68.0624
Polarizability
22.57834
Polar Surface Area
80.63
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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