Molecule
ID:39946
General Information
Molecular Formula
C₁₀H₉N₃O
Molecular Mass
187.19796
Exact Mass
187.07456192
Charge
0
InChI
InChI=1S/C10H9N3O/c11-10(14)8-3-1-2-4-9(8)13-6-5-12-7-13/h1-7H,(H2,11,14)
InChIKey
LCERCEHXDJYDTA-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccccc1n1cncc1
Isomeric Smiles
c1(c(n2cncc2)cccc1)C(=O)N
Calculated Properties
JChem
Acid pKa
14.898192
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.72691965
LogD (pH = 7.4)
-0.12548676
Log P
-0.088
Molar Refractivity
63.0848
Polarizability
20.247786
Polar Surface Area
60.91
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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