Molecule
ID:56050
General Information
Molecular Formula
C₈H₇N₃O₂
Molecular Mass
177.16008
Exact Mass
177.05382648
Charge
0
InChI
InChI=1S/C8H7N3O2/c9-7-8(11-13-10-7)12-6-4-2-1-3-5-6/h1-5H,(H2,9,10)
InChIKey
RCNCXFBKAPWGLX-UHFFFAOYSA-N
Canonic Smiles
Nc1nonc1Oc1ccccc1
Isomeric Smiles
n1c(c(no1)Oc1ccccc1)N
Calculated Properties
JChem
Acid pKa
11.861664
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4223672
LogD (pH = 7.4)
1.4223533
Log P
1.4223673
Molar Refractivity
47.9968
Polarizability
16.957373
Polar Surface Area
74.17
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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