Molecule

ID:13621

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃O
Molecular Mass
225.24594
Exact Mass
225.09021199
Charge
0
InChI
InChI=1S/C13H11N3O/c1-8-7-9(4-5-10(8)14)13-16-12-11(17-13)3-2-6-15-12/h2-7H,14H2,1H3
InChIKey
XBBSNWDUAULUOZ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1C)c1nc2c(o1)cccn2
Isomeric Smiles
c1cnc2c(c1)oc(n2)c1ccc(c(c1)C)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1357906
LogD (pH = 7.4)
2.1364548
Log P
2.1364632
Molar Refractivity
76.9822
Polarizability
25.454563
Polar Surface Area
64.94
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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