Molecule
ID:82681
General Information
Molecular Formula
C₁₁H₁₃Cl₂N₅O₂S
Molecular Mass
350.22422
Exact Mass
349.01670104
Charge
0
InChI
InChI=1S/C11H13Cl2N5O2S/c1-6(2)15-7(19)4-21-11-17-16-8(20-11)3-18-5-14-9(12)10(18)13/h5-6H,3-4H2,1-2H3,(H,15,19)
InChIKey
UXTPKYOJPLRCIL-UHFFFAOYSA-N
Canonic Smiles
CC(NC(=O)CSc1nnc(o1)Cn1cnc(c1Cl)Cl)C
Isomeric Smiles
n1(c(c(Cl)nc1)Cl)Cc1nnc(o1)SCC(=O)NC(C)C
Calculated Properties
JChem
Acid pKa
13.327068
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.66862875
LogD (pH = 7.4)
0.6700231
Log P
0.6700413
Molar Refractivity
83.7974
Polarizability
31.23782
Polar Surface Area
85.84
Rotatable Bonds
6
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
No Data Available
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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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