Molecule

ID:79179

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅Cl₃N₆O₃S
Molecular Mass
395.6091
Exact Mass
393.92094209
Charge
0
InChI
InChI=1S/C10H5Cl3N6O3S/c11-6(7(12)13)8(20)15-9-16-10(18-17-9)23-5-2-1-4(3-14-5)19(21)22/h1-3H,(H2,15,16,17,18,20)
InChIKey
VLFDKDLZBIKCPM-UHFFFAOYSA-N
Canonic Smiles
ClC(=C(C(=O)Nc1n[nH]c(n1)Sc1ccc(cn1)[N+](=O)[O-])Cl)Cl
Isomeric Smiles
n1c([nH]nc1NC(=O)C(=C(Cl)Cl)Cl)Sc1ncc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
6.9061003
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
3.5804434
LogD (pH = 7.4)
3.013939
Log P
3.596749
Molar Refractivity
101.2058
Polarizability
32.381107
Polar Surface Area
129.38
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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