Molecule

ID:4747

General Information
Structure
Molecular Formula
C₉H₉NS₂
Molecular Mass
195.30446
Exact Mass
195.01764129
Charge
0
InChI
InChI=1S/C9H9NS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-5H,6,10H2
InChIKey
FHYTVXBZSXZMGD-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(s1)c1cccs1
Isomeric Smiles
NCc1sc(cc1)c1sccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.4036301
LogD (pH = 7.4)
1.0495466
Log P
2.432975
Molar Refractivity
53.2315
Polarizability
21.969208
Polar Surface Area
26.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.74
LOG S
-3.15
Solubility (Water)
1.37e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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