Molecule

ID:78780

General Information
Structure
MolImage
Molecular Formula
C₉H₅Cl₂N₃O₂S₂
Molecular Mass
322.1909
Exact Mass
320.92002378
Charge
0
InChI
InChI=1S/C9H5Cl2N3O2S2/c1-4-12-13-9(17-4)18-8-3-6(11)5(10)2-7(8)14(15)16/h2-3H,1H3
InChIKey
JHODFDTVDLDPKQ-UHFFFAOYSA-N
Canonic Smiles
Cc1nnc(s1)Sc1cc(Cl)c(cc1[N+](=O)[O-])Cl
Isomeric Smiles
[N+](=O)(c1c(cc(c(c1)Cl)Cl)Sc1nnc(s1)C)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.892428
LogD (pH = 7.4)
3.8924296
Log P
3.8924296
Molar Refractivity
74.9216
Polarizability
27.57743
Polar Surface Area
71.6
Rotatable Bonds
3
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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