Molecule

ID:62823

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₄
Molecular Mass
260.24538
Exact Mass
260.07970687
Charge
0
InChI
InChI=1S/C13H12N2O4/c1-2-18-9-3-5-10(6-4-9)19-12-11(13(16)17)14-7-8-15-12/h3-8H,2H2,1H3,(H,16,17)
InChIKey
RCRSPZCPNPXCEZ-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)Oc1nccnc1C(=O)O
Isomeric Smiles
c1(c(Oc2ccc(cc2)OCC)nccn1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7719893
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.14463092
LogD (pH = 7.4)
-1.4004061
Log P
1.8752156
Molar Refractivity
66.3945
Polarizability
25.617973
Polar Surface Area
81.54
Rotatable Bonds
5
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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