Molecule

ID:5370

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₄N₂OS
Molecular Mass
292.43956
Exact Mass
292.1609344
Charge
0
InChI
InChI=1S/C16H24N2OS/c19-16(7-4-12-20)17-15-8-10-18(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,15,20H,4,7-13H2,(H,17,19)
InChIKey
XNIXPLIQGKQSIE-UHFFFAOYSA-N
Canonic Smiles
SCCCC(=O)NC1CCN(CC1)Cc1ccccc1
Isomeric Smiles
c1ccccc1CN1CCC(CC1)NC(=O)CCCS
Calculated Properties
JChem
Acid pKa
10.208036
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.0673813
LogD (pH = 7.4)
0.6576778
Log P
1.7303029
Molar Refractivity
86.6115
Polarizability
33.811733
Polar Surface Area
32.34
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.41
LOG S
-3.73
Solubility (Water)
5.39e-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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