Molecule

ID:113634

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃N₃O
Molecular Mass
287.31532
Exact Mass
287.10586205
Charge
0
InChI
InChI=1S/C18H13N3O/c22-18-16-15(13-7-3-1-4-8-13)11-21(17(16)19-12-20-18)14-9-5-2-6-10-14/h1-12H,(H,19,20,22)
InChIKey
YTLWLZPZXNOVGS-UHFFFAOYSA-N
Canonic Smiles
Oc1ncnc2c1c(cn2c1ccccc1)c1ccccc1
Isomeric Smiles
c12c(c(cn1c1ccccc1)c1ccccc1)c(ncn2)O
Calculated Properties
JChem
Acid pKa
12.5549555
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.051515
LogD (pH = 7.4)
4.051695
Log P
4.0517
Molar Refractivity
96.1856
Polarizability
35.035767
Polar Surface Area
50.94
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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