Molecule

ID:123251

General Information
Structure
MolImage
Molecular Formula
C₈H₉Cl₂NOS
Molecular Mass
238.13416
Exact Mass
236.97819027
Charge
0
InChI
InChI=1S/C8H9Cl2NOS/c9-7-5(11)1-2-6(8(7)10)13-4-3-12/h1-2,12H,3-4,11H2
InChIKey
NXGSXWOEIXERLJ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1Cl)Cl)SCCO
Isomeric Smiles
c1(c(c(ccc1N)SCCO)Cl)Cl
Calculated Properties
JChem
Acid pKa
15.480137
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.0304098
LogD (pH = 7.4)
2.0308335
Log P
2.030839
Molar Refractivity
59.6224
Polarizability
22.656126
Polar Surface Area
46.25
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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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