Molecule

ID:35765

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃N₃O₂
Molecular Mass
291.30402
Exact Mass
291.10077667
Charge
0
InChI
InChI=1S/C17H13N3O2/c21-17(22)13-6-8-14(9-7-13)20-16-10-15(18-11-19-16)12-4-2-1-3-5-12/h1-11H,(H,21,22)(H,18,19,20)
InChIKey
IBTKKAWZAUACSX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)Nc1ncnc(c1)c1ccccc1
Isomeric Smiles
c1(cc(ncn1)c1ccccc1)Nc1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.7138176
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.8259008
LogD (pH = 7.4)
1.0628268
Log P
3.3785574
Molar Refractivity
83.5424
Polarizability
32.543774
Polar Surface Area
75.11
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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