Molecule

ID:123751

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₃S
Molecular Mass
250.2737
Exact Mass
250.04121319
Charge
0
InChI
InChI=1S/C11H10N2O3S/c1-6-3-4-8(5-12-6)16-11-13-7(2)9(17-11)10(14)15/h3-5H,1-2H3,(H,14,15)
InChIKey
HISAQPCJHALOES-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cn1)Oc1nc(c(s1)C(=O)O)C
Isomeric Smiles
c1(sc(nc1C)Oc1cnc(cc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0579062
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.4223229
LogD (pH = 7.4)
-1.7107213
Log P
0.11339535
Molar Refractivity
61.0469
Polarizability
23.52789
Polar Surface Area
72.31
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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