Molecule

ID:51145

General Information
Structure
Molecular Formula
C₁₄H₁₈N₂OS
Molecular Mass
262.37052
Exact Mass
262.11398421
Charge
0
InChI
InChI=1S/C14H18N2OS/c17-13-11-18-14(15-13)6-8-16(9-7-14)10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,15,17)
InChIKey
NSPQYHCLAIRMCN-UHFFFAOYSA-N
Canonic Smiles
O=C1CSC2(N1)CCN(CC2)Cc1ccccc1
Isomeric Smiles
C12(NC(=O)CS1)CCN(CC2)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
11.770843
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.9226763
LogD (pH = 7.4)
0.81828266
Log P
1.9964875
Molar Refractivity
74.4329
Polarizability
29.407309
Polar Surface Area
32.34
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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