Molecule

ID:35333

General Information
Structure
MolImage
Molecular Formula
C₆H₅N₃O
Molecular Mass
135.1234
Exact Mass
135.0432618
Charge
0
InChI
InChI=1S/C6H5N3O/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,7H2
InChIKey
JBKKAEOGAYZJCM-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)non2
Isomeric Smiles
c12c(non2)ccc(c1)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4940138
LogD (pH = 7.4)
0.49433842
Log P
0.49434254
Molar Refractivity
36.8352
Polarizability
14.101451
Polar Surface Area
64.94
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
No Data Available
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Molecule Details
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References
Bioactivity
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