Molecule

ID:5660

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂O₂S₂
Molecular Mass
362.50948
Exact Mass
362.11226995
Charge
0
InChI
InChI=1S/C18H22N2O2S2/c1-3-20(4-2)18(22)15-12-8-5-6-9-13(12)24-17(15)19-16(21)14-10-7-11-23-14/h7,10-11H,3-6,8-9H2,1-2H3,(H,19,21)
InChIKey
NZTHBWHANVWSRX-UHFFFAOYSA-N
Canonic Smiles
CCN(C(=O)c1c(sc2c1CCCC2)NC(=O)c1cccs1)CC
Isomeric Smiles
O=C(c1sccc1)Nc1sc2c(CCCC2)c1C(=O)N(CC)CC
Calculated Properties
JChem
Acid pKa
7.903814
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.1691265
LogD (pH = 7.4)
5.0590644
Log P
5.170752
Molar Refractivity
100.5364
Polarizability
36.993176
Polar Surface Area
49.41
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.9
LOG S
-3.86
Solubility (Water)
4.96e-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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