Molecule
ID:24968
General Information
Molecular Formula
C₇H₇NS₂
Molecular Mass
169.26718
Exact Mass
169.00199123
Charge
0
InChI
InChI=1S/C7H7NS2/c9-6-8-4-3-7-2-1-5-10-7/h1-2,5H,3-4H2
InChIKey
FWEHLMFQLWSMTH-UHFFFAOYSA-N
Canonic Smiles
S=C=NCCc1cccs1
Isomeric Smiles
C(=S)=NCCc1sccc1
Calculated Properties
JChem
Acid pKa
19.716047
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9956658
LogD (pH = 7.4)
2.9956658
Log P
2.9956658
Molar Refractivity
47.697
Polarizability
18.295477
Polar Surface Area
12.36
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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