Molecule

ID:65966

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇N₃O₂
Molecular Mass
201.18148
Exact Mass
201.05382648
Charge
0
InChI
InChI=1S/C10H7N3O2/c1-13-5-7(3-11)8-2-6(10(14)15)4-12-9(8)13/h2,4-5H,1H3,(H,14,15)
InChIKey
CEXOQDQNAQGJNX-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cn(c2c1cc(cn2)C(=O)O)C
Isomeric Smiles
c12n(cc(c1cc(C(=O)O)cn2)C#N)C
Calculated Properties
JChem
Acid pKa
3.805343
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7391539
LogD (pH = 7.4)
-2.3013644
Log P
0.9591526
Molar Refractivity
52.8147
Polarizability
19.93042
Polar Surface Area
78.91
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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