Molecule
ID:51295
General Information
Molecular Formula
C₁₁H₁₃NOS
Molecular Mass
207.29202
Exact Mass
207.07178504
Charge
0
InChI
InChI=1S/C11H13NOS/c1-2-4-10-9(3-1)12-11(14-10)5-7-13-8-6-11/h1-4,12H,5-8H2
InChIKey
BZAXEPUVRHNBAO-UHFFFAOYSA-N
Canonic Smiles
O1CCC2(CC1)Nc1c(S2)cccc1
Isomeric Smiles
C12(Nc3c(S1)cccc3)CCOCC2
Calculated Properties
JChem
Acid pKa
14.767873
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4735188
LogD (pH = 7.4)
2.4736712
Log P
2.473673
Molar Refractivity
60.0126
Polarizability
22.95601
Polar Surface Area
21.26
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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