Molecule

ID:1267

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉NS₂
Molecular Mass
277.44806
Exact Mass
277.09589161
Charge
0
InChI
InChI=1S/C15H19NS2/c1-4-16(3)12(2)11-13(14-7-5-9-17-14)15-8-6-10-18-15/h5-12H,4H2,1-3H3
InChIKey
MORSAEFGQPDBKM-UHFFFAOYSA-N
Canonic Smiles
CCN(C(/C=C(\c1cccs1)/c1cccs1)C)C
Isomeric Smiles
s1c(/C(=C\C(N(CC)C)C)/c2sccc2)ccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.3867112
LogD (pH = 7.4)
3.0066645
Log P
4.5569024
Molar Refractivity
91.4192
Polarizability
31.475122
Polar Surface Area
3.24
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.61
LOG S
-3.61
Solubility (Water)
6.76e-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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