Molecule

ID:4848

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NS
Molecular Mass
203.30332
Exact Mass
203.07687042
Charge
0
InChI
InChI=1S/C12H13NS/c1-13-9-10-5-2-3-6-11(10)12-7-4-8-14-12/h2-8,13H,9H2,1H3
InChIKey
MRKJJEJYTBOUTH-UHFFFAOYSA-N
Canonic Smiles
CNCc1ccccc1c1cccs1
Isomeric Smiles
CNCc1ccccc1c1cccs1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.2582939
LogD (pH = 7.4)
0.50826144
Log P
2.9559681
Molar Refractivity
61.3321
Polarizability
25.219946
Polar Surface Area
12.03
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.0
LOG S
-3.8
Solubility (Water)
3.22e-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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