Molecule

ID:40959

General Information
Structure
MolImage
Molecular Formula
C₉H₈Cl₂N₄S
Molecular Mass
275.15762
Exact Mass
273.98467264
Charge
0
InChI
InChI=1S/C9H8Cl2N4S/c10-6-2-1-3-7(11)5(6)4-16-9-13-8(12)14-15-9/h1-3H,4H2,(H3,12,13,14,15)
InChIKey
QBRKGCKKPOXXRO-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1CSc1n[nH]c(n1)N)Cl
Isomeric Smiles
n1c(n[nH]c1N)SCc1c(Cl)cccc1Cl
Calculated Properties
JChem
Acid pKa
10.888183
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.580454
LogD (pH = 7.4)
3.5818646
Log P
3.582022
Molar Refractivity
70.0695
Polarizability
25.727938
Polar Surface Area
67.59
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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