Molecule

ID:41959

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O
Molecular Mass
163.17656
Exact Mass
163.07456192
Charge
0
InChI
InChI=1S/C8H9N3O/c9-8(12)11-10-6-7-4-2-1-3-5-7/h1-6H,(H3,9,11,12)/b10-6+
InChIKey
AKGUXECGGCUDCV-UXBLZVDNSA-N
Canonic Smiles
NC(=O)N/N=C/c1ccccc1
Isomeric Smiles
C(=O)(N/N=C/c1ccccc1)N
Calculated Properties
JChem
Acid pKa
11.874227
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.7753042
LogD (pH = 7.4)
0.77540046
Log P
0.77541476
Molar Refractivity
46.2417
Polarizability
17.075634
Polar Surface Area
67.48
Rotatable Bonds
2
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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