Molecule

ID:117594

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂OS
Molecular Mass
210.29596
Exact Mass
210.08268408
Charge
0
InChI
InChI=1S/C10H14N2OS/c13-9(10-2-1-7-14-10)8-12-5-3-11-4-6-12/h1-2,7,11H,3-6,8H2
InChIKey
JEEBHWUXOPEMAW-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccs1)CN1CCNCC1
Isomeric Smiles
C(=O)(c1sccc1)CN1CCNCC1
Calculated Properties
JChem
Acid pKa
15.887021
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.2890673
LogD (pH = 7.4)
-0.909074
Log P
0.79934484
Molar Refractivity
57.5351
Polarizability
22.424006
Polar Surface Area
32.34
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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