Molecule

ID:12507

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀N₂O₂S
Molecular Mass
292.3965
Exact Mass
292.12454889
Charge
0
InChI
InChI=1S/C15H20N2O2S/c18-14(19)13-11-20-15(16-13)6-8-17(9-7-15)10-12-4-2-1-3-5-12/h1-5,13,16H,6-11H2,(H,18,19)
InChIKey
MTKKMDPMKIEJJX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CSC2(N1)CCN(CC2)Cc1ccccc1
Isomeric Smiles
C12(NC(C(=O)O)CS1)CCN(CC2)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
3.0444574
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0839695
LogD (pH = 7.4)
-0.26512814
Log P
-0.2865415
Molar Refractivity
80.2393
Polarizability
32.073673
Polar Surface Area
52.57
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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