Molecule

ID:79178

General Information
Structure
Molecular Formula
C₁₀H₅Cl₃N₆O₃S
Molecular Mass
395.6091
Exact Mass
393.92094209
Charge
0
InChI
InChI=1S/C10H5Cl3N6O3S/c11-5(6(12)13)7(20)15-9-16-10(18-17-9)23-8-4(19(21)22)2-1-3-14-8/h1-3H,(H2,15,16,17,18,20)
InChIKey
KLUYOVFUADTMSW-UHFFFAOYSA-N
Canonic Smiles
ClC(=C(C(=O)Nc1n[nH]c(n1)Sc1ncccc1[N+](=O)[O-])Cl)Cl
Isomeric Smiles
n1c(Sc2ncccc2[N+](=O)[O-])[nH]nc1NC(=O)C(=C(Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
6.849544
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
3.5782256
LogD (pH = 7.4)
2.9747114
Log P
3.596749
Molar Refractivity
101.2058
Polarizability
32.38831
Polar Surface Area
129.38
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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