Molecule
ID:53176
General Information
Molecular Formula
C₈H₇N₃O
Molecular Mass
161.16068
Exact Mass
161.05891186
Charge
0
InChI
InChI=1S/C8H7N3O/c9-8(12)5-1-2-7-6(3-5)4-10-11-7/h1-4H,(H2,9,12)(H,10,11)
InChIKey
HEEKRIQAHZLSAV-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc2c(c1)cn[nH]2
Isomeric Smiles
c1(ccc2c(c1)cn[nH]2)C(=O)N
Calculated Properties
JChem
Acid pKa
13.14585
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.14693646
LogD (pH = 7.4)
0.14694715
Log P
0.14694798
Molar Refractivity
45.1515
Polarizability
17.468344
Polar Surface Area
71.77
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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