Molecule

ID:124591

General Information
Structure
Molecular Formula
C₁₂H₉N₃O
Molecular Mass
211.21936
Exact Mass
211.07456192
Charge
0
InChI
InChI=1S/C12H9N3O/c13-12-14-6-5-9(15-12)11-7-8-3-1-2-4-10(8)16-11/h1-7H,(H2,13,14,15)
InChIKey
ITLPAUBPNYYULH-UHFFFAOYSA-N
Canonic Smiles
Nc1nccc(n1)c1cc2c(o1)cccc2
Isomeric Smiles
c1(oc2c(c1)cccc2)c1nc(ncc1)N
Calculated Properties
JChem
Acid pKa
16.269173
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.010995
LogD (pH = 7.4)
2.0117857
Log P
2.0117958
Molar Refractivity
60.8515
Polarizability
25.072191
Polar Surface Area
64.94
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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