Molecule

ID:124227

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₄O
Molecular Mass
200.19672
Exact Mass
200.0698109
Charge
0
InChI
InChI=1S/C10H8N4O/c11-5-1-2-8-6(3-5)9-7(4-12-8)10(15)14-13-9/h1-4H,11H2,(H2,13,14,15)
InChIKey
HFNQBHLJFYSGMN-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)c1[nH][nH]c(=O)c1cn2
Isomeric Smiles
c12c([nH][nH]c1=O)c1c(nc2)ccc(c1)N
Calculated Properties
JChem
Acid pKa
14.292016
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.92273235
LogD (pH = 7.4)
0.9314596
Log P
0.9315721
Molar Refractivity
57.3807
Polarizability
21.31108
Polar Surface Area
80.04
Rotatable Bonds
0
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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