Molecule

ID:35972

General Information
Structure
Molecular Formula
C₁₄H₁₈N₂OS
Molecular Mass
262.37052
Exact Mass
262.11398421
Charge
0
InChI
InChI=1S/C14H18N2OS/c1-4-17-12-7-5-11(6-8-12)16-10-9-14(2,3)15-13(16)18/h5-10H,4H2,1-3H3,(H,15,18)
InChIKey
WVKULQTUPPCKEU-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)N1C=CC(N=C1S)(C)C
Isomeric Smiles
C1(=NC(C=CN1c1ccc(cc1)OCC)(C)C)S
Calculated Properties
JChem
Acid pKa
6.8639436
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4729605
LogD (pH = 7.4)
3.1658237
Log P
3.5974727
Molar Refractivity
78.5258
Polarizability
29.712519
Polar Surface Area
24.83
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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