Molecule

ID:44163

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O₅
Molecular Mass
262.2182
Exact Mass
262.05897143
Charge
0
InChI
InChI=1S/C12H10N2O5/c1-19-8-4-2-7(3-5-8)14-10(16)6-9(15)11(13-14)12(17)18/h2-6,15H,1H3,(H,17,18)
InChIKey
RGGXCWNKAQOUMX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)n1nc(C(=O)O)c(cc1=O)O
Isomeric Smiles
n1c(c(cc(=O)n1c1ccc(cc1)OC)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.1338227
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.0348358
LogD (pH = 7.4)
-3.269304
Log P
1.1398355
Molar Refractivity
65.3372
Polarizability
24.266136
Polar Surface Area
99.43
Rotatable Bonds
3
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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