Molecule

ID:117359

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O₄S
Molecular Mass
278.2838
Exact Mass
278.03612781
Charge
0
InChI
InChI=1S/C12H10N2O4S/c1-18-9-5-3-2-4-7(9)10(15)14-12-13-8(6-19-12)11(16)17/h2-6H,1H3,(H,16,17)(H,13,14,15)
InChIKey
FQGWSUSJPKNODB-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1C(=O)Nc1scc(n1)C(=O)O
Isomeric Smiles
c1(nc(NC(=O)c2c(OC)cccc2)sc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.160642
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.02034155
LogD (pH = 7.4)
-1.1660231
Log P
2.2939353
Molar Refractivity
69.6206
Polarizability
25.730286
Polar Surface Area
88.52
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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