Molecule
ID:115431
General Information
Molecular Formula
C₁₀H₇N₃O
Molecular Mass
185.18208
Exact Mass
185.05891186
Charge
0
InChI
InChI=1S/C10H7N3O/c1-2-4-8-7(3-1)5-9(12-8)10-13-11-6-14-10/h1-6,12H
InChIKey
QARIOLLWMOHNIC-UHFFFAOYSA-N
Canonic Smiles
c1nnc(o1)c1cc2c([nH]1)cccc2
Isomeric Smiles
c1(c2nnco2)[nH]c2c(c1)cccc2
Calculated Properties
JChem
Acid pKa
11.857649
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9982187
LogD (pH = 7.4)
0.9982056
Log P
0.9982189
Molar Refractivity
63.0492
Polarizability
20.933435
Polar Surface Area
54.71
Rotatable Bonds
1
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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