Molecule

ID:45352

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈N₂OS
Molecular Mass
226.33842
Exact Mass
226.11398421
Charge
0
InChI
InChI=1S/C11H18N2OS/c14-6-3-10-8-12-4-5-13(10)9-11-2-1-7-15-11/h1-2,7,10,12,14H,3-6,8-9H2
InChIKey
WQVGIZGOKJMFRN-UHFFFAOYSA-N
Canonic Smiles
OCCC1CNCCN1Cc1cccs1
Isomeric Smiles
N1(Cc2sccc2)C(CCO)CNCC1
Calculated Properties
JChem
Acid pKa
15.921756
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.5207102
LogD (pH = 7.4)
-1.0672214
Log P
0.7212204
Molar Refractivity
63.0739
Polarizability
24.810947
Polar Surface Area
35.5
Rotatable Bonds
4
Lipinski's Rule of Five
true
Provided by Chembridge
H Acceptors
3
H Donor
2
Log P
0.52
LOG S
-0.29
Polar Surface Area
35.5
Rotatable Bonds
4
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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