Molecule

ID:43087

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClN₃O₂
Molecular Mass
223.61584
Exact Mass
223.01485413
Charge
0
InChI
InChI=1S/C9H6ClN3O2/c10-8-3-6(13-5-11-4-12-13)1-2-7(8)9(14)15/h1-5H,(H,14,15)
InChIKey
JFHJCXYONKJMDP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1Cl)n1cncn1
Isomeric Smiles
c1(c(cc(n2ncnc2)cc1)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5807545
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.28919128
LogD (pH = 7.4)
-1.7187476
Log P
1.5007145
Molar Refractivity
55.6548
Polarizability
20.815838
Polar Surface Area
68.01
Rotatable Bonds
2
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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