Molecule

ID:115988

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃S
Molecular Mass
278.32686
Exact Mass
278.07251332
Charge
0
InChI
InChI=1S/C13H14N2O3S/c1-2-18-9-4-3-5-10-11(9)14-13(19-10)15-6-8(7-15)12(16)17/h3-5,8H,2,6-7H2,1H3,(H,16,17)
InChIKey
CQNLMFJOGBAVJZ-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc2c1nc(s2)N1CC(C1)C(=O)O
Isomeric Smiles
c1(nc2c(s1)cccc2OCC)N1CC(C1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.3009496
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.3724593
LogD (pH = 7.4)
-0.36495864
Log P
2.6006906
Molar Refractivity
71.1143
Polarizability
28.283983
Polar Surface Area
62.66
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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