Molecule

ID:77542

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O
Molecular Mass
187.19796
Exact Mass
187.07456192
Charge
0
InChI
InChI=1S/C10H9N3O/c11-8-6-9(12-13-10(8)14)7-4-2-1-3-5-7/h1-6H,(H2,11,12)(H,13,14)
InChIKey
ISERJFYDFGGWBK-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(n[nH]c1=O)c1ccccc1
Isomeric Smiles
n1c(c2ccccc2)cc(c(=O)[nH]1)N
Calculated Properties
JChem
Acid pKa
10.112986
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.47584233
LogD (pH = 7.4)
0.47513264
Log P
0.4758773
Molar Refractivity
54.3283
Polarizability
19.782816
Polar Surface Area
67.48
Rotatable Bonds
1
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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