Molecule

ID:18514

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀ClN₃
Molecular Mass
207.6595
Exact Mass
207.05632502
Charge
0
InChI
InChI=1S/C10H10ClN3/c11-9-3-1-7(2-4-9)10-8(5-12)6-13-14-10/h1-4,6H,5,12H2,(H,13,14)
InChIKey
HUZOCOJYLREAJA-UHFFFAOYSA-N
Canonic Smiles
NCc1c[nH]nc1c1ccc(cc1)Cl
Isomeric Smiles
c1(c(n[nH]c1)c1ccc(cc1)Cl)CN
Calculated Properties
JChem
Acid pKa
14.477784
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.9426533
LogD (pH = 7.4)
0.03433428
Log P
2.0403185
Molar Refractivity
57.7878
Polarizability
23.319242
Polar Surface Area
54.7
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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