Molecule

ID:41041

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NOS
Molecular Mass
231.31342
Exact Mass
231.07178504
Charge
0
InChI
InChI=1S/C13H13NOS/c1-10-4-6-12(7-5-10)16-13-11(9-15)3-2-8-14-13/h2-8,15H,9H2,1H3
InChIKey
RSXCFLONDAMSEU-UHFFFAOYSA-N
Canonic Smiles
OCc1cccnc1Sc1ccc(cc1)C
Isomeric Smiles
c1(c(CO)cccn1)Sc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
14.493
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2844448
LogD (pH = 7.4)
3.2848468
Log P
3.284852
Molar Refractivity
68.7558
Polarizability
26.298542
Polar Surface Area
33.12
Rotatable Bonds
3
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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