Molecule

ID:16506

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈Cl₂N₂S
Molecular Mass
259.15492
Exact Mass
257.97852463
Charge
0
InChI
InChI=1S/C10H8Cl2N2S/c11-8-3-1-2-6(9(8)12)4-7-5-14-10(13)15-7/h1-3,5H,4H2,(H2,13,14)
InChIKey
FHYYBLWDYNACNA-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(s1)Cc1cccc(c1Cl)Cl
Isomeric Smiles
c1(Cc2cnc(s2)N)c(c(ccc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
17.397654
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.73229
LogD (pH = 7.4)
3.9165943
Log P
3.9196854
Molar Refractivity
64.725
Polarizability
24.422777
Polar Surface Area
38.91
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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