Molecule

ID:60035

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂N₄O₄
Molecular Mass
348.31228
Exact Mass
348.08585488
Charge
0
InChI
InChI=1S/C18H12N4O4/c23-16-14-6-3-12(18(25)26)7-15(14)17(24)22(16)13-4-1-11(2-5-13)8-21-10-19-9-20-21/h1-7,9-10H,8H2,(H,25,26)
InChIKey
BBPPSPHYBYRHJK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)Cn1ncnc1
Isomeric Smiles
N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)c1ccc(Cn2ncnc2)cc1
Calculated Properties
JChem
Acid pKa
3.51465
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.3013752
LogD (pH = 7.4)
-1.6793857
Log P
1.5136882
Molar Refractivity
103.9354
Polarizability
33.77249
Polar Surface Area
105.39
Rotatable Bonds
4
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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