Molecule

ID:17267

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O₂
Molecular Mass
203.19736
Exact Mass
203.06947654
Charge
0
InChI
InChI=1S/C10H9N3O2/c14-10(15)9-3-1-2-8(4-9)5-13-7-11-6-12-13/h1-4,6-7H,5H2,(H,14,15)
InChIKey
XIJPFLBFQZEFKY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)Cn1cncn1
Isomeric Smiles
c1(cc(ccc1)C(=O)O)Cn1cncn1
Calculated Properties
JChem
Acid pKa
4.0373573
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.3837126
LogD (pH = 7.4)
-2.044627
Log P
0.9938825
Molar Refractivity
66.0043
Polarizability
19.971811
Polar Surface Area
68.01
Rotatable Bonds
3
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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