Molecule

ID:34183

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂S
Molecular Mass
262.32746
Exact Mass
262.0775987
Charge
0
InChI
InChI=1S/C13H14N2O2S/c16-12-10-5-1-2-6-11(10)14-13(18)15(12)8-9-4-3-7-17-9/h1-2,5-6,9H,3-4,7-8H2,(H,14,18)
InChIKey
XKGHQFJXVMZVCI-UHFFFAOYSA-N
Canonic Smiles
Sc1nc2ccccc2c(=O)n1CC1CCCO1
Isomeric Smiles
c1ccc2c(c1)c(=O)n(c(n2)S)CC1OCCC1
Calculated Properties
JChem
Acid pKa
6.4985347
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3646688
LogD (pH = 7.4)
1.6470265
Log P
2.402617
Molar Refractivity
73.8096
Polarizability
27.248444
Polar Surface Area
41.9
Rotatable Bonds
2
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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