Molecule

ID:57901

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₅O₄S₂
Molecular Mass
329.35544
Exact Mass
329.02524586
Charge
0
InChI
InChI=1S/C10H11N5O4S2/c11-10-14-13-9(20-10)5-6-12-21(18,19)8-3-1-7(2-4-8)15(16)17/h1-4,12H,5-6H2,(H2,11,14)
InChIKey
AYFDUKOFPYEGIW-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)CCNS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
S(=O)(=O)(c1ccc([N+](=O)[O-])cc1)NCCc1sc(nn1)N
Calculated Properties
JChem
Acid pKa
9.587154
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
0.407924
LogD (pH = 7.4)
0.40546763
Log P
0.40795928
Molar Refractivity
78.5812
Polarizability
29.06147
Polar Surface Area
143.79
Rotatable Bonds
5
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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