Molecule

ID:81027

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉Cl₃N₄O₂S
Molecular Mass
403.67086
Exact Mass
401.95117959
Charge
0
InChI
InChI=1S/C14H9Cl3N4O2S/c1-6-10(13-19-20-14(24-13)18-9(22)5-15)12(21-23-6)11-7(16)3-2-4-8(11)17/h2-4H,5H2,1H3,(H,18,20,22)
InChIKey
PRWQWHDCYNGDLV-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1nnc(s1)c1c(C)onc1c1c(Cl)cccc1Cl
Isomeric Smiles
s1c(nnc1NC(=O)CCl)c1c(onc1c1c(cccc1Cl)Cl)C
Calculated Properties
JChem
Acid pKa
10.230031
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.03763
LogD (pH = 7.4)
4.0370283
Log P
4.037638
Molar Refractivity
106.5458
Polarizability
36.88844
Polar Surface Area
80.91
Rotatable Bonds
3
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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