Molecule

ID:60787

General Information
Structure
MolImage
Molecular Formula
C₈H₅NOS₂
Molecular Mass
195.2614
Exact Mass
194.98125579
Charge
0
InChI
InChI=1S/C8H5NOS2/c10-7-5-3-1-2-4-6(5)12-8(11)9-7/h1-4H,(H,9,10,11)
InChIKey
OLKPPPPATKQSBL-UHFFFAOYSA-N
Canonic Smiles
S=c1sc2ccccc2c(=O)[nH]1
Isomeric Smiles
[nH]1c(=O)c2c(sc1=S)cccc2
Calculated Properties
JChem
Acid pKa
10.340526
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.480916
LogD (pH = 7.4)
2.4804301
Log P
2.4809222
Molar Refractivity
54.4797
Polarizability
20.772945
Polar Surface Area
29.1
Rotatable Bonds
0
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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