Molecule

ID:30038

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₃S
Molecular Mass
226.2523
Exact Mass
226.04121319
Charge
0
InChI
InChI=1S/C9H10N2O3S/c12-5-6-15-11-10-8-3-1-7(2-4-8)9(13)14/h1-4,12H,5-6H2,(H,13,14)/b11-10+
InChIKey
XQYXSDKECFGYPC-ZHACJKMWSA-N
Canonic Smiles
OCCS/N=N/c1ccc(cc1)C(=O)O
Isomeric Smiles
N(=N\c1ccc(C(=O)O)cc1)/SCCO
Calculated Properties
JChem
Acid pKa
3.9540598
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.53717035
LogD (pH = 7.4)
-1.0871615
Log P
1.9479771
Molar Refractivity
62.1074
Polarizability
21.805376
Polar Surface Area
82.25
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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