Molecule

ID:123947

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₄O₃
Molecular Mass
246.2221
Exact Mass
246.0752902
Charge
0
InChI
InChI=1S/C11H10N4O3/c1-7(16)14-10-4-8(15-5-12-13-6-15)2-3-9(10)11(17)18/h2-6H,1H3,(H,14,16)(H,17,18)
InChIKey
RSBOAXUGULBZJD-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cc(ccc1C(=O)O)n1cnnc1
Isomeric Smiles
c1(c(cc(n2cnnc2)cc1)NC(=O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1362977
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.9506197
LogD (pH = 7.4)
-3.692922
Log P
-0.5672
Molar Refractivity
76.3418
Polarizability
23.806845
Polar Surface Area
97.11
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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