Molecule

ID:10432

General Information
Structure
MolImage
Molecular Formula
C₆H₅N₃O
Molecular Mass
135.1234
Exact Mass
135.0432618
Charge
0
InChI
InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9)
InChIKey
JMTMSDXUXJISAY-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc2c1[nH]nn2
Isomeric Smiles
c1ccc2c(c1O)[nH]nn2
Calculated Properties
JChem
Acid pKa
7.6957717
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.99498415
LogD (pH = 7.4)
0.8214246
Log P
0.99771684
Molar Refractivity
36.039
Polarizability
14.371886
Polar Surface Area
61.8
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
References
Bioactivity
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