Molecule

ID:26827

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈N₂S
Molecular Mass
210.33902
Exact Mass
210.11906959
Charge
0
InChI
InChI=1S/C11H18N2S/c1-2-10-3-4-11(14-10)9-13-7-5-12-6-8-13/h3-4,12H,2,5-9H2,1H3
InChIKey
PJDNHMNFKBAHHY-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(s1)CN1CCNCC1
Isomeric Smiles
s1c(ccc1CC)CN1CCNCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.8511995
LogD (pH = 7.4)
0.49530366
Log P
2.382025
Molar Refractivity
61.8263
Polarizability
24.112295
Polar Surface Area
15.27
Rotatable Bonds
3
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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