Molecule

ID:83052

General Information
Structure
Molecular Formula
C₉H₁₂ClN₃O₄S
Molecular Mass
293.72728
Exact Mass
293.02370456
Charge
0
InChI
InChI=1S/C9H12ClN3O4S/c1-2-3-4-5-11-9-7(13(16)17)6(12(14)15)8(10)18-9/h11H,2-5H2,1H3
InChIKey
UFFIAUVBWUKQRD-UHFFFAOYSA-N
Canonic Smiles
CCCCCNc1sc(c(c1[N+](=O)[O-])[N+](=O)[O-])Cl
Isomeric Smiles
N(c1c(c(c(s1)Cl)[N+](=O)[O-])[N+](=O)[O-])CCCCC
Calculated Properties
JChem
Acid pKa
14.236353
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.4609385
LogD (pH = 7.4)
4.4609385
Log P
4.4609385
Molar Refractivity
69.6062
Polarizability
25.355839
Polar Surface Area
103.67
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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