Molecule

ID:79423

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁ClN₆
Molecular Mass
298.73034
Exact Mass
298.07337206
Charge
0
InChI
InChI=1S/C14H11ClN6/c15-12-6-7-13(21-19-12)20-17-9-11-8-16-14(18-11)10-4-2-1-3-5-10/h1-9H,(H,16,18)(H,20,21)
InChIKey
YFPKKGPRVJWMLC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)N/N=C/c1c[nH]c(n1)c1ccccc1
Isomeric Smiles
n1c(c2ccccc2)[nH]cc1/C=N/Nc1ccc(nn1)Cl
Calculated Properties
JChem
Acid pKa
10.729394
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.4984064
LogD (pH = 7.4)
3.5986865
Log P
3.602693
Molar Refractivity
95.9369
Polarizability
30.85719
Polar Surface Area
78.85
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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