Molecule

ID:124806

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O₃
Molecular Mass
248.23798
Exact Mass
248.09094026
Charge
0
InChI
InChI=1S/C11H12N4O3/c1-18-7-4-2-6(3-5-7)15-9(13)8(12)10(16)14-11(15)17/h2-5H,12-13H2,1H3,(H,14,16,17)
InChIKey
RZGBJEDTBOTOIZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)n1c(=O)[nH]c(=O)c(c1N)N
Isomeric Smiles
n1(c(c(c(=O)[nH]c1=O)N)N)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
8.910815
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.51670027
LogD (pH = 7.4)
-0.529573
Log P
-0.51653236
Molar Refractivity
73.6677
Polarizability
23.992476
Polar Surface Area
110.68
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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