Molecule

ID:27822

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉Cl₂N₃S
Molecular Mass
286.18026
Exact Mass
284.98942366
Charge
0
InChI
InChI=1S/C11H9Cl2N3S/c1-2-5-16-10(14-15-11(16)17)7-3-4-8(12)9(13)6-7/h2-4,6H,1,5H2,(H,15,17)
InChIKey
MRLFJUYOVZAQLK-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1c1ccc(c(c1)Cl)Cl
Isomeric Smiles
n1(c(nnc1S)c1cc(c(cc1)Cl)Cl)CC=C
Calculated Properties
JChem
Acid pKa
7.1581945
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.850429
LogD (pH = 7.4)
3.44853
Log P
3.859567
Molar Refractivity
85.4827
Polarizability
28.661142
Polar Surface Area
30.71
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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