Molecule

ID:87382

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O
Molecular Mass
199.20866
Exact Mass
199.07456192
Charge
0
InChI
InChI=1S/C11H9N3O/c15-8-9-6-12-11(13-7-9)14-10-4-2-1-3-5-10/h1-8H,(H,12,13,14)
InChIKey
QNFHXIZSGIGYOU-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cnc(nc1)Nc1ccccc1
Isomeric Smiles
n1c(ncc(c1)C=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
12.755774
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8809392
LogD (pH = 7.4)
1.8809476
Log P
1.8809496
Molar Refractivity
57.7385
Polarizability
21.166504
Polar Surface Area
54.88
Rotatable Bonds
3
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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