Molecule

ID:79142

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClNOS
Molecular Mass
211.66804
Exact Mass
210.9858625
Charge
0
InChI
InChI=1S/C9H6ClNOS/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,(H2,11,12)
InChIKey
XAELQWGFCUUJNM-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1sc2c(c1Cl)cccc2
Isomeric Smiles
s1c(c(c2c1cccc2)Cl)C(=O)N
Calculated Properties
JChem
Acid pKa
12.834303
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.436395
LogD (pH = 7.4)
2.4363964
Log P
2.436395
Molar Refractivity
53.0654
Polarizability
21.255346
Polar Surface Area
43.09
Rotatable Bonds
1
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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