Molecule
ID:123249
General Information
Molecular Formula
C₁₂H₉N₃O
Molecular Mass
211.21936
Exact Mass
211.07456192
Charge
0
InChI
InChI=1S/C12H9N3O/c13-9-3-1-2-8(6-9)12-15-10-7-14-5-4-11(10)16-12/h1-7H,13H2
InChIKey
NWBUXWFQBNSJAB-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)c1nc2c(o1)ccnc2
Isomeric Smiles
n1c(oc2c1cncc2)c1cc(N)ccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2956864
LogD (pH = 7.4)
1.2980076
Log P
1.2980373
Molar Refractivity
70.3682
Polarizability
24.377426
Polar Surface Area
64.94
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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