Molecule

ID:27881

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅Cl₂N₃OS
Molecular Mass
332.2487
Exact Mass
331.03128848
Charge
0
InChI
InChI=1S/C13H15Cl2N3OS/c1-2-18-12(16-17-13(18)20)4-3-7-19-11-6-5-9(14)8-10(11)15/h5-6,8H,2-4,7H2,1H3,(H,17,20)
InChIKey
XFWYRFLHGBMWKQ-UHFFFAOYSA-N
Canonic Smiles
CCn1c(CCCOc2ccc(cc2Cl)Cl)nnc1S
Isomeric Smiles
n1(c(nnc1CCCOc1c(cc(cc1)Cl)Cl)S)CC
Calculated Properties
JChem
Acid pKa
7.2674413
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6185331
LogD (pH = 7.4)
3.2751913
Log P
3.6259968
Molar Refractivity
85.8242
Polarizability
32.46234
Polar Surface Area
39.94
Rotatable Bonds
6
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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