Molecule

ID:125457

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O
Molecular Mass
199.20866
Exact Mass
199.07456192
Charge
0
InChI
InChI=1S/C11H9N3O/c15-11(9-2-1-5-13-8-9)14-10-3-6-12-7-4-10/h1-8H,(H,12,14,15)
InChIKey
HVLLFBPOFNSPRN-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccnc1)Nc1ccncc1
Isomeric Smiles
O=C(Nc1ccncc1)c1cccnc1
Calculated Properties
JChem
Acid pKa
10.207839
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.31846243
LogD (pH = 7.4)
0.6215358
Log P
0.6297858
Molar Refractivity
57.2777
Polarizability
21.13892
Polar Surface Area
54.88
Rotatable Bonds
2
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
References
Bioactivity
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