Molecule

ID:78935

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClN₃O₄S
Molecular Mass
291.7114
Exact Mass
291.0080545
Charge
0
InChI
InChI=1S/C9H10ClN3O4S/c1-6-2-3-7(13(14)15)4-8(6)18(16,17)12-9(11)5-10/h2-4H,5H2,1H3,(H2,11,12)
InChIKey
TZTJNOJXFIEXSW-UHFFFAOYSA-N
Canonic Smiles
ClCC(=N)NS(=O)(=O)c1cc(ccc1C)[N+](=O)[O-]
Isomeric Smiles
S(=O)(=O)(c1cc(ccc1C)[N+](=O)[O-])NC(=N)CCl
Calculated Properties
JChem
Acid pKa
9.4772625
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.5712442
LogD (pH = 7.4)
1.56809
Log P
1.5712957
Molar Refractivity
77.3729
Polarizability
25.693567
Polar Surface Area
115.84
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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