Molecule

ID:39814

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O₅
Molecular Mass
262.2182
Exact Mass
262.05897143
Charge
0
InChI
InChI=1S/C12H10N2O5/c15-11(16)8-4-7(13-12(17)14-8)6-1-2-9-10(3-6)19-5-18-9/h1-4,7H,5H2,(H,15,16)(H2,13,14,17)
InChIKey
FYHIMZKGTWCCDI-UHFFFAOYSA-N
Canonic Smiles
O=C1NC(=CC(N1)c1ccc2c(c1)OCO2)C(=O)O
Isomeric Smiles
C1(=CC(NC(=O)N1)c1cc2c(OCO2)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4147508
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.9554615
LogD (pH = 7.4)
-3.2811415
Log P
0.118000396
Molar Refractivity
63.1701
Polarizability
24.036242
Polar Surface Area
96.89
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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