Molecule

ID:84438

General Information
Structure
MolImage
Molecular Formula
C₉H₇Cl₂N₅S
Molecular Mass
288.15638
Exact Mass
286.97992161
Charge
0
InChI
InChI=1S/C9H7Cl2N5S/c1-17-9-15-7(14-8(12)16-9)4-2-5(10)13-6(11)3-4/h2-3H,1H3,(H2,12,14,15,16)
InChIKey
OMFPHHXAIVPPOD-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(N)nc(n1)c1cc(Cl)nc(c1)Cl
Isomeric Smiles
n1c(nc(nc1SC)N)c1cc(nc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
15.463841
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.7623599
LogD (pH = 7.4)
3.7644806
Log P
3.7645078
Molar Refractivity
84.8593
Polarizability
27.039122
Polar Surface Area
77.58
Rotatable Bonds
2
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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