Molecule

ID:86124

General Information
Structure
Molecular Formula
C₁₄H₁₁Cl₃N₄O₂S
Molecular Mass
405.68674
Exact Mass
403.96682965
Charge
0
InChI
InChI=1S/C14H11Cl3N4O2S/c1-7-9(24-13(18-7)8-5-3-2-4-6-8)12(22)20-21-14(23)19-11(17)10(15)16/h2-6H,1H3,(H,20,22)(H2,19,21,23)
InChIKey
UPBDVJVPKOFTCQ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1sc(nc1C)c1ccccc1)NNC(=O)NC(=C(Cl)Cl)Cl
Isomeric Smiles
s1c(c(nc1c1ccccc1)C)C(=O)NNC(=O)NC(=C(Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
6.2477484
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
3.0796847
LogD (pH = 7.4)
2.3787162
Log P
3.1423538
Molar Refractivity
125.2033
Polarizability
36.371883
Polar Surface Area
83.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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