Molecule

ID:81221

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₂O₂S
Molecular Mass
240.32194
Exact Mass
240.09324876
Charge
0
InChI
InChI=1S/C11H16N2O2S/c1-11(2,3)9(12-14)8-16-10-6-4-5-7-13(10)15/h4-7,14H,8H2,1-3H3
InChIKey
QMLXRBZDLPJECC-UHFFFAOYSA-N
Canonic Smiles
O/N=C(\C(C)(C)C)/CSc1cccc[n+]1[O-]
Isomeric Smiles
[n+]1(c(cccc1)SC/C(=N/O)/C(C)(C)C)[O-]
Calculated Properties
JChem
Acid pKa
8.611732
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.035411
LogD (pH = 7.4)
2.0099983
Log P
2.0358028
Molar Refractivity
66.8787
Polarizability
25.432648
Polar Surface Area
58.05
Rotatable Bonds
4
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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