Molecule

ID:116164

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₂S
Molecular Mass
259.32352
Exact Mass
259.06669966
Charge
0
InChI
InChI=1S/C14H13NO2S/c16-12-3-1-10(2-4-12)14(17)15-7-5-13-11(9-15)6-8-18-13/h1-4,6,8,16H,5,7,9H2
InChIKey
BZGZHCVWEMYZFR-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)C(=O)N1CCc2c(C1)ccs2
Isomeric Smiles
N1(C(=O)c2ccc(cc2)O)Cc2c(scc2)CC1
Calculated Properties
Provided by Enamine
CLogP
2.60
H Donor
1
Polar Surface Area
40.54
Rotatable Bonds
1
JChem
Log P
2.64
LogD (pH = 7.4)
2.61
LogD (pH = 5.5)
2.64
Rotatable Bonds
1
H Donor
1
H Acceptors
2
Polar Surface Area
40.54
Molar Refractivity
71
Polarizability
27.07
Acid pKa
8.46
Lipinski's Rule of Five
true
LOG S
-3.30
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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