Molecule

ID:34965

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O
Molecular Mass
161.16068
Exact Mass
161.05891186
Charge
0
InChI
InChI=1S/C8H7N3O/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)
InChIKey
CQSFYCBGVMWPCM-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)c1ccccc1
Isomeric Smiles
o1c(nnc1N)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.927409
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8347797
LogD (pH = 7.4)
0.8347786
Log P
0.83477986
Molar Refractivity
56.2589
Polarizability
16.850327
Polar Surface Area
64.94
Rotatable Bonds
1
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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