Molecule

ID:77907

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂S₂
Molecular Mass
182.26594
Exact Mass
181.9972402
Charge
0
InChI
InChI=1S/C7H6N2S2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,8H2,(H,9,10)
InChIKey
IDPNFKLUBIKHSW-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)sc(n2)S
Isomeric Smiles
s1c2c(ccc(c2)N)nc1S
Calculated Properties
JChem
Acid pKa
7.6396723
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.0578554
LogD (pH = 7.4)
1.8737622
Log P
2.062003
Molar Refractivity
49.3122
Polarizability
19.815744
Polar Surface Area
38.91
Rotatable Bonds
0
Lipinski's Rule of Five
true
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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