Molecule

ID:4910

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NS
Molecular Mass
189.27674
Exact Mass
189.06122036
Charge
0
InChI
InChI=1S/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2
InChIKey
YKNLMMDEWQZCLJ-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)c1cccs1
Isomeric Smiles
c1(ccc(cc1)CN)c1cccs1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.4593901
LogD (pH = 7.4)
0.5186569
Log P
2.5233877
Molar Refractivity
56.5575
Polarizability
23.37143
Polar Surface Area
26.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.53
LOG S
-3.33
Solubility (Water)
8.82e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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