Molecule

ID:26624

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₂S
Molecular Mass
266.35922
Exact Mass
266.10889883
Charge
0
InChI
InChI=1S/C13H18N2O2S/c14-12-11(9-3-1-2-4-10(9)18-12)13(16)15-5-7-17-8-6-15/h1-8,14H2
InChIKey
HFOCBGXBEVGCMW-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(N)sc2c1CCCC2)N1CCOCC1
Isomeric Smiles
c1(c(sc2c1CCCC2)N)C(=O)N1CCOCC1
Calculated Properties
JChem
Acid pKa
19.939821
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4049432
LogD (pH = 7.4)
2.4049435
Log P
2.4049435
Molar Refractivity
72.3907
Polarizability
26.813244
Polar Surface Area
55.56
Rotatable Bonds
1
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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