Molecule

ID:67795

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O
Molecular Mass
161.16068
Exact Mass
161.05891186
Charge
0
InChI
InChI=1S/C8H7N3O/c9-8(12)6-3-1-2-5-4-10-11-7(5)6/h1-4H,(H2,9,12)(H,10,11)
InChIKey
ZWZKHJQCLZIUIT-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cccc2c1[nH]nc2
Isomeric Smiles
[nH]1ncc2cccc(c12)C(=O)N
Calculated Properties
JChem
Acid pKa
11.3332405
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.14694001
LogD (pH = 7.4)
0.14689854
Log P
0.14694798
Molar Refractivity
45.1515
Polarizability
17.473557
Polar Surface Area
71.77
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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