Molecule

ID:78985

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClNOS
Molecular Mass
215.6998
Exact Mass
215.01716263
Charge
0
InChI
InChI=1S/C9H10ClNOS/c1-2-6-13-9-7(8(10)12)4-3-5-11-9/h3-5H,2,6H2,1H3
InChIKey
FTEUTJYYROCUBI-UHFFFAOYSA-N
Canonic Smiles
CCCSc1ncccc1C(=O)Cl
Isomeric Smiles
n1c(c(ccc1)C(=O)Cl)SCCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.944537
LogD (pH = 7.4)
2.9447107
Log P
2.9447129
Molar Refractivity
57.41
Polarizability
21.781729
Polar Surface Area
29.96
Rotatable Bonds
4
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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