Molecule

ID:68063

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O
Molecular Mass
187.19796
Exact Mass
187.07456192
Charge
0
InChI
InChI=1S/C10H9N3O/c11-10-12-8(6-9(14)13-10)7-4-2-1-3-5-7/h1-6H,(H3,11,12,13,14)
InChIKey
KXYGHDWFGFZJPJ-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(N)nc(c1)c1ccccc1
Isomeric Smiles
c1(nc(cc(n1)c1ccccc1)O)N
Calculated Properties
JChem
Acid pKa
12.236131
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.2234156
LogD (pH = 7.4)
2.2235553
Log P
2.2235634
Molar Refractivity
54.4273
Polarizability
21.241829
Polar Surface Area
72.03
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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