Molecule

ID:124320

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₄
Molecular Mass
263.24932
Exact Mass
263.09060591
Charge
0
InChI
InChI=1S/C12H13N3O4/c1-18-8-2-4-9(5-3-8)19-7-11-13-10(14-15-11)6-12(16)17/h2-5H,6-7H2,1H3,(H,16,17)(H,13,14,15)
InChIKey
CFCNXFWKKQWITL-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)OCc1n[nH]c(n1)CC(=O)O
Isomeric Smiles
n1c([nH]nc1COc1ccc(cc1)OC)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.1927302
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.80811477
LogD (pH = 7.4)
-2.0578074
Log P
1.4846038
Molar Refractivity
66.754
Polarizability
25.174658
Polar Surface Area
97.33
Rotatable Bonds
6
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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