Molecule

ID:50833

General Information
Structure
Molecular Formula
C₆H₅N₃O
Molecular Mass
135.1234
Exact Mass
135.0432618
Charge
0
InChI
InChI=1S/C6H5N3O/c10-6-2-4-9-5(8-6)1-3-7-9/h1-4H,(H,8,10)
InChIKey
LSLIYLLMLAQRIS-UHFFFAOYSA-N
Canonic Smiles
O=c1ccn2c([nH]1)ccn2
Isomeric Smiles
c12[nH]c(=O)ccn1ncc2
Calculated Properties
JChem
Acid pKa
13.403293
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.024365583
LogD (pH = 7.4)
0.024365328
Log P
0.02436574
Molar Refractivity
47.4418
Polarizability
12.999717
Polar Surface Area
46.92
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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