Molecule

ID:60231

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O
Molecular Mass
161.16068
Exact Mass
161.05891186
Charge
0
InChI
InChI=1S/C8H7N3O/c1-5-10-7-6(8(12)11-5)3-2-4-9-7/h2-4H,1H3,(H,9,10,11,12)
InChIKey
SYCITQZLAKXVGZ-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2ncccc2c(=O)[nH]1
Isomeric Smiles
c1cnc2c(c1)c(=O)[nH]c(n2)C
Calculated Properties
JChem
Acid pKa
9.458035
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.15017982
LogD (pH = 7.4)
0.14687619
Log P
0.15022561
Molar Refractivity
45.5465
Polarizability
15.9579115
Polar Surface Area
54.35
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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