Molecule

ID:23713

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂N₂OS
Molecular Mass
266.40228
Exact Mass
266.14528433
Charge
0
InChI
InChI=1S/C14H22N2OS/c1-13(2,3)12(17)16-10-7-8-15-9-11(10)18-14(4,5)6/h7-9H,1-6H3,(H,15,16,17)
InChIKey
KIMOHBIXACBJIP-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1ccncc1SC(C)(C)C
Isomeric Smiles
c1cncc(c1NC(=O)C(C)(C)C)SC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.540923
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.019445
LogD (pH = 7.4)
3.1614113
Log P
3.1636631
Molar Refractivity
79.1786
Polarizability
30.251406
Polar Surface Area
41.99
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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