Molecule

ID:76807

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₄S₂
Molecular Mass
325.36344
Exact Mass
325.01909785
Charge
0
InChI
InChI=1S/C12H11N3O4S2/c1-2-19-11(16)9-10(13)14(12(20)21-9)7-3-5-8(6-4-7)15(17)18/h3-6H,2,13H2,1H3
InChIKey
KBRDKRWIWFVKGJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(=S)n(c1N)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
n1(c2ccc(cc2)[N+](=O)[O-])c(c(C(=O)OCC)sc1=S)N
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.0166645
LogD (pH = 7.4)
3.0166652
Log P
3.0166652
Molar Refractivity
94.587
Polarizability
31.903297
Polar Surface Area
101.38
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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