Molecule

ID:115175

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂ClN₃O₃S
Molecular Mass
349.79208
Exact Mass
349.02878994
Charge
0
InChI
InChI=1S/C15H12ClN3O3S/c1-2-22-15(21)12-10-7-23-13(17)11(10)14(20)19(18-12)9-5-3-4-8(16)6-9/h3-7H,2,17H2,1H3
InChIKey
XXOVWLRNSMIVHV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nn(c2cccc(c2)Cl)c(=O)c2c1csc2N
Isomeric Smiles
c12c(c(nn(c1=O)c1cc(Cl)ccc1)C(=O)OCC)csc2N
Calculated Properties
JChem
Acid pKa
17.440569
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.7838547
LogD (pH = 7.4)
3.7838547
Log P
3.7838547
Molar Refractivity
87.7541
Polarizability
32.848637
Polar Surface Area
84.99
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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