Molecule
ID:67117
General Information
Molecular Formula
C₆H₅N₃O
Molecular Mass
135.1234
Exact Mass
135.0432618
Charge
0
InChI
InChI=1S/C6H5N3O/c10-6-8-4-2-1-3-7-5(4)9-6/h1-3H,(H2,7,8,9,10)
InChIKey
PGDIPOWQYRAOSK-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c2c([nH]1)cccn2
Isomeric Smiles
c12c(cccn1)[nH]c(=O)[nH]2
Calculated Properties
JChem
Acid pKa
10.743263
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.519985
LogD (pH = 7.4)
0.5219791
Log P
0.52219445
Molar Refractivity
38.1514
Polarizability
12.907363
Polar Surface Area
54.02
Rotatable Bonds
0
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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