Molecule
ID:82691
General Information
Molecular Formula
C₁₇H₁₄Cl₂N₄O₂S
Molecular Mass
409.28966
Exact Mass
408.02145207
Charge
0
InChI
InChI=1S/C17H14Cl2N4O2S/c18-16-17(19)23(11-20-16)9-12-4-1-2-6-14(12)25-10-15(24)22-21-8-13-5-3-7-26-13/h1-8,11H,9-10H2,(H,22,24)
InChIKey
HDPULINPOPXYIO-UHFFFAOYSA-N
Canonic Smiles
O=C(COc1ccccc1Cn1cnc(c1Cl)Cl)N/N=C/c1cccs1
Isomeric Smiles
n1(c(c(Cl)nc1)Cl)Cc1ccccc1OCC(=O)N/N=C/c1cccs1
Calculated Properties
JChem
Acid pKa
11.5376625
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.5101967
LogD (pH = 7.4)
3.5116546
Log P
3.5117016
Molar Refractivity
103.5531
Polarizability
38.86961
Polar Surface Area
68.51
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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