Molecule

ID:26725

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂OS
Molecular Mass
238.34912
Exact Mass
238.11398421
Charge
0
InChI
InChI=1S/C12H18N2OS/c1-7-8(2)16-11(13)10(7)12(15)14-9-5-3-4-6-9/h9H,3-6,13H2,1-2H3,(H,14,15)
InChIKey
VFJSQHMGQSSDTJ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(N)sc(c1C)C)NC1CCCC1
Isomeric Smiles
c1(c(sc(c1C)C)N)C(=O)NC1CCCC1
Calculated Properties
JChem
Acid pKa
16.027985
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.3290572
LogD (pH = 7.4)
3.3290582
Log P
3.3290582
Molar Refractivity
67.5099
Polarizability
24.972124
Polar Surface Area
55.12
Rotatable Bonds
2
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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