Molecule

ID:85541

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NOS
Molecular Mass
233.3293
Exact Mass
233.08743511
Charge
0
InChI
InChI=1S/C13H15NOS/c1-2-4-13-12(3-1)11(10-16-13)9-14-5-7-15-8-6-14/h1-4,10H,5-9H2
InChIKey
KMLVYAPRKUSISV-UHFFFAOYSA-N
Canonic Smiles
O1CCN(CC1)Cc1csc2c1cccc2
Isomeric Smiles
s1cc(c2c1cccc2)CN1CCOCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.81005603
LogD (pH = 7.4)
2.3345575
Log P
2.572167
Molar Refractivity
67.0153
Polarizability
27.206171
Polar Surface Area
12.47
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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