Molecule

ID:35616

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₂O₂S₂
Molecular Mass
320.42974
Exact Mass
320.06531976
Charge
0
InChI
InChI=1S/C15H16N2O2S2/c18-14(19)9-16-15(20)17(11-13-7-4-8-21-13)10-12-5-2-1-3-6-12/h1-8H,9-11H2,(H,16,20)(H,18,19)
InChIKey
VWTAXEVITSLTHG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC(=S)N(Cc1cccs1)Cc1ccccc1
Isomeric Smiles
C(=S)(N(Cc1sccc1)Cc1ccccc1)NCC(=O)O
Calculated Properties
JChem
Acid pKa
4.6001353
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.0865102
LogD (pH = 7.4)
0.3105395
Log P
3.0368748
Molar Refractivity
88.0233
Polarizability
33.99803
Polar Surface Area
52.57
Rotatable Bonds
6
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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