Molecule

ID:72104

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClN₃O₃S
Molecular Mass
311.7441
Exact Mass
311.01313988
Charge
0
InChI
InChI=1S/C12H10ClN3O3S/c1-7(13)11(17)15-12-14-10(6-20-12)8-2-4-9(5-3-8)16(18)19/h2-7H,1H3,(H,14,15,17)
InChIKey
DWTOGMVSSJGOND-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)Nc1scc(n1)c1ccc(cc1)[N+](=O)[O-])Cl
Isomeric Smiles
c1(nc(cs1)c1ccc([N+](=O)[O-])cc1)NC(=O)C(Cl)C
Calculated Properties
JChem
Acid pKa
10.559184
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.6331632
LogD (pH = 7.4)
3.632881
Log P
3.6331668
Molar Refractivity
76.9387
Polarizability
29.55577
Polar Surface Area
87.81
Rotatable Bonds
4
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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