Molecule

ID:3429

General Information
Structure
Molecular Formula
C₈H₇N₃O
Molecular Mass
161.16068
Exact Mass
161.05891186
Charge
0
InChI
InChI=1S/C8H7N3O/c9-8-10-6-4-2-1-3-5(6)7(12)11-8/h1-4H,(H3,9,10,11,12)
InChIKey
SDTFBAXSPXZDKC-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2ccccc2c(=O)[nH]1
Isomeric Smiles
Nc1nc2ccccc2c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
11.4185
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.045401584
LogD (pH = 7.4)
0.4882196
Log P
0.49706164
Molar Refractivity
46.1887
Polarizability
16.133604
Polar Surface Area
67.48
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.06
LOG S
-1.98
Solubility (Water)
1.67e+00 g/l
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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