Molecule

ID:66444

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O
Molecular Mass
199.20866
Exact Mass
199.07456192
Charge
0
InChI
InChI=1S/C11H9N3O/c12-11-13-5-9(6-14-11)10-4-2-1-3-8(10)7-15/h1-7H,(H2,12,13,14)
InChIKey
YWJYEVPDHFSBMD-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccccc1c1cnc(nc1)N
Isomeric Smiles
C(=O)c1c(cccc1)c1cnc(nc1)N
Calculated Properties
JChem
Acid pKa
16.60152
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2577167
LogD (pH = 7.4)
1.259303
Log P
1.2593232
Molar Refractivity
59.0889
Polarizability
22.531132
Polar Surface Area
68.87
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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