Molecule

ID:117596

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂OS
Molecular Mass
212.31184
Exact Mass
212.09833414
Charge
0
InChI
InChI=1S/C10H16N2OS/c13-9(10-2-1-7-14-10)8-12-5-3-11-4-6-12/h1-2,7,9,11,13H,3-6,8H2
InChIKey
RWAQKOWZBLVGQY-UHFFFAOYSA-N
Canonic Smiles
OC(c1cccs1)CN1CCNCC1
Isomeric Smiles
c1(C(CN2CCNCC2)O)sccc1
Calculated Properties
JChem
Acid pKa
13.689362
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.504031
LogD (pH = 7.4)
-1.1755712
Log P
0.66126066
Molar Refractivity
58.2085
Polarizability
22.970945
Polar Surface Area
35.5
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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