Molecule

ID:71964

General Information
Structure
MolImage
Molecular Formula
C₆H₅N₃O
Molecular Mass
135.1234
Exact Mass
135.0432618
Charge
0
InChI
InChI=1S/C6H5N3O/c1-9-4-8-3-5(2-7)6(9)10/h3-4H,1H3
InChIKey
AFEBWVKEOTYSTN-UHFFFAOYSA-N
Canonic Smiles
Cn1cncc(c1=O)C#N
Isomeric Smiles
c1ncn(c(=O)c1C#N)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.5222485
LogD (pH = 7.4)
-0.52224797
Log P
-0.52224797
Molar Refractivity
34.8095
Polarizability
12.64885
Polar Surface Area
56.46
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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