Molecule

ID:26835

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂S
Molecular Mass
222.34972
Exact Mass
222.11906959
Charge
0
InChI
InChI=1S/C12H18N2S/c1-15-12-4-2-11(3-5-12)10-14-8-6-13-7-9-14/h2-5,13H,6-10H2,1H3
InChIKey
QLOKJRIVRGCVIM-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc(cc1)CN1CCNCC1
Isomeric Smiles
N1(Cc2ccc(SC)cc2)CCNCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.1433082
LogD (pH = 7.4)
0.18103448
Log P
2.0069313
Molar Refractivity
68.115
Polarizability
26.776426
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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