Molecule

ID:5518

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀N₂O₃S₂
Molecular Mass
340.4609
Exact Mass
340.09153451
Charge
0
InChI
InChI=1S/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21)/t13-/m0/s1
InChIKey
GWKIPRVERALPRD-ZDUSSCGKSA-N
Canonic Smiles
CSC[C@H]1C(=S)Nc2c(N1C(=O)OC(C)C)cc(cc2)OC
Isomeric Smiles
[C@@H]1(C(=S)Nc2c(cc(cc2)OC)N1C(=O)OC(C)C)CSC
Calculated Properties
JChem
Acid pKa
8.162251
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1423624
LogD (pH = 7.4)
3.0777302
Log P
3.1432595
Molar Refractivity
94.4571
Polarizability
36.36638
Polar Surface Area
50.8
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.26
LOG S
-4.53
Solubility (Water)
1.01e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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