Molecule

ID:72079

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀ClN₃OS₂
Molecular Mass
251.7568
Exact Mass
250.99538164
Charge
0
InChI
InChI=1S/C7H10ClN3OS2/c1-3-13-7-11-10-6(14-7)9-5(12)4(2)8/h4H,3H2,1-2H3,(H,9,10,12)
InChIKey
XPWOOHOBQMYJPF-UHFFFAOYSA-N
Canonic Smiles
CCSc1nnc(s1)NC(=O)C(Cl)C
Isomeric Smiles
c1(sc(nn1)SCC)NC(=O)C(Cl)C
Calculated Properties
JChem
Acid pKa
10.218862
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3418496
LogD (pH = 7.4)
2.3412318
Log P
2.3418574
Molar Refractivity
62.0026
Polarizability
22.72718
Polar Surface Area
54.88
Rotatable Bonds
4
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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