Molecule

ID:82277

General Information
Structure
MolImage
Molecular Formula
C₁₅H₈Cl₃N₅O₂S
Molecular Mass
428.68032
Exact Mass
426.94642856
Charge
0
InChI
InChI=1S/C15H8Cl3N5O2S/c16-8-5-6-12(10(7-8)23(24)25)26-11-4-2-1-3-9(11)19-15-21-13(17)20-14(18)22-15/h1-7H,(H,19,20,21,22)
InChIKey
HTTVQJAHXVRVQU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)[N+](=O)[O-])Sc1ccccc1Nc1nc(Cl)nc(n1)Cl
Isomeric Smiles
[N+](=O)(c1cc(ccc1Sc1ccccc1Nc1nc(nc(n1)Cl)Cl)Cl)[O-]
Calculated Properties
JChem
Acid pKa
10.8157625
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
6.5243206
LogD (pH = 7.4)
6.5241604
Log P
6.524323
Molar Refractivity
106.7646
Polarizability
38.940655
Polar Surface Area
96.52
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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