Molecule

ID:27382

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₂OS
Molecular Mass
224.32254
Exact Mass
224.09833414
Charge
0
InChI
InChI=1S/C11H16N2OS/c1-2-7-3-4-8-6-10(11(14)13-12)15-9(8)5-7/h6-7H,2-5,12H2,1H3,(H,13,14)
InChIKey
QESAJTHCEAJZJB-UHFFFAOYSA-N
Canonic Smiles
CCC1CCc2c(C1)sc(c2)C(=O)NN
Isomeric Smiles
c1(sc2c(c1)CCC(C2)CC)C(=O)NN
Calculated Properties
JChem
Acid pKa
14.073552
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.7559252
LogD (pH = 7.4)
2.7565649
Log P
2.7565732
Molar Refractivity
63.0803
Polarizability
23.42698
Polar Surface Area
55.12
Rotatable Bonds
2
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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