Molecule

ID:14175

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O
Molecular Mass
175.18726
Exact Mass
175.07456192
Charge
0
InChI
InChI=1S/C9H9N3O/c10-5-8-6-3-1-2-4-7(6)9(13)12-11-8/h1-4H,5,10H2,(H,12,13)
InChIKey
BCORFYODLSYUNB-UHFFFAOYSA-N
Canonic Smiles
NCc1n[nH]c(=O)c2c1cccc2
Isomeric Smiles
c12c(c(=O)[nH]nc1CN)cccc2
Calculated Properties
JChem
Acid pKa
11.037258
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.6303527
LogD (pH = 7.4)
-0.9582061
Log P
-0.08909574
Molar Refractivity
49.356
Polarizability
18.35667
Polar Surface Area
67.48
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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