Molecule

ID:33298

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₇O₃S
Molecular Mass
337.3576
Exact Mass
337.09570838
Charge
0
InChI
InChI=1S/C12H15N7O3S/c1-18-10(16-17-12(18)23-7-11(20)15-13)6-14-8-3-2-4-9(5-8)19(21)22/h2-5,14H,6-7,13H2,1H3,(H,15,20)
InChIKey
YCYCSEBWXKMKHG-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1C)CNc1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
c1ccc(NCc2n(c(nn2)SCC(=O)NN)C)cc1[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
11.788267
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-0.29838932
LogD (pH = 7.4)
-0.29594746
Log P
-0.29589966
Molar Refractivity
90.3545
Polarizability
31.985493
Polar Surface Area
143.68
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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