Molecule

ID:79180

General Information
Structure
MolImage
Molecular Formula
C₁₁H₅Cl₄N₅O₃S
Molecular Mass
429.0661
Exact Mass
426.88672077
Charge
0
InChI
InChI=1S/C11H5Cl4N5O3S/c12-4-2-1-3-5(20(22)23)7(4)24-11-17-10(18-19-11)16-9(21)6(13)8(14)15/h1-3H,(H2,16,17,18,19,21)
InChIKey
ZHKOCHWBZBGWMV-UHFFFAOYSA-N
Canonic Smiles
ClC(=C(Cl)Cl)C(=O)Nc1n[nH]c(n1)Sc1c(Cl)cccc1[N+](=O)[O-]
Isomeric Smiles
n1c([nH]nc1NC(=O)C(=C(Cl)Cl)Cl)Sc1c(cccc1[N+](=O)[O-])Cl
Calculated Properties
JChem
Acid pKa
7.017663
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
4.811341
LogD (pH = 7.4)
4.3158975
Log P
4.8240085
Molar Refractivity
107.854
Polarizability
35.17298
Polar Surface Area
116.49
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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