Molecule

ID:65782

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃O₅S
Molecular Mass
337.351
Exact Mass
337.0732416
Charge
0
InChI
InChI=1S/C14H15N3O5S/c1-10-2-4-13(5-3-10)23(20,21)22-12-6-11(7-12)16-8-14(15-9-16)17(18)19/h2-5,8-9,11-12H,6-7H2,1H3/t11-,12-
InChIKey
IHKFZLVXBRHARG-HAQNSBGRSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)O[C@@H]1C[C@H](C1)n1cnc(c1)[N+](=O)[O-]
Isomeric Smiles
c1nc(cn1[C@@H]1C[C@H](C1)OS(=O)(=O)c1ccc(cc1)C)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.5548315
LogD (pH = 7.4)
2.554832
Log P
2.554832
Molar Refractivity
82.8849
Polarizability
31.973646
Polar Surface Area
107.01
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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