Molecule

ID:35104

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃N₃O
Molecular Mass
287.31532
Exact Mass
287.10586205
Charge
0
InChI
InChI=1S/C18H13N3O/c19-17-15-14(12-7-3-1-4-8-12)16(13-9-5-2-6-10-13)22-18(15)21-11-20-17/h1-11H,(H2,19,20,21)
InChIKey
APAOWMPUWGJZFS-UHFFFAOYSA-N
Canonic Smiles
Nc1ncnc2c1c(c1ccccc1)c(o2)c1ccccc1
Isomeric Smiles
c1(c(c2c(o1)ncnc2N)c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
19.487783
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5559938
LogD (pH = 7.4)
3.5563004
Log P
3.5563042
Molar Refractivity
86.6798
Polarizability
35.445293
Polar Surface Area
64.94
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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