Molecule

ID:5949

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆N₂O₂S₂
Molecular Mass
250.29684
Exact Mass
249.98706944
Charge
0
InChI
InChI=1S/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-3,13H,4H2
InChIKey
JJVOROULKOMTKG-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)sc(n2)C1=NC(=O)CS1
Isomeric Smiles
O=C1N=C(SC1)c1sc2cc(ccc2n1)O
Calculated Properties
JChem
LogD (pH = 7.4)
1.68
LogD (pH = 5.5)
1.68
Log P
1.68
Rotatable Bonds
1
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
9.22
Polar Surface Area
62.55
Polarizability
24.28
Molar Refractivity
61.92
LOG S
-2.86
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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