Molecule

ID:76825

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃O₆S
Molecular Mass
363.34522
Exact Mass
363.05250615
Charge
0
InChI
InChI=1S/C15H13N3O6S/c1-10-2-4-12(5-3-10)25(23,24)16-7-6-13-14(16)8-11(17(19)20)9-15(13)18(21)22/h2-5,8-9H,6-7H2,1H3
InChIKey
ICMUKAOBIWFYGK-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)N1CCc2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
S(=O)(=O)(N1c2c(c(cc(c2)[N+](=O)[O-])[N+](=O)[O-])CC1)c1ccc(cc1)C
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
3.1178653
LogD (pH = 7.4)
3.1178653
Log P
3.1178653
Molar Refractivity
90.7871
Polarizability
33.787827
Polar Surface Area
129.02
Rotatable Bonds
3
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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