Molecule

ID:4085

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁ClN₂O₂S
Molecular Mass
340.86814
Exact Mass
340.1012266
Charge
0
InChI
InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2
InChIKey
IDEHCMNLNCJQST-UHFFFAOYSA-N
Canonic Smiles
NCCCCCCNS(=O)(=O)c1cccc2c1cccc2Cl
Isomeric Smiles
S(=O)(=O)(NCCCCCCN)c1cccc2c1cccc2Cl
Calculated Properties
JChem
Acid pKa
9.721942
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.04439691
LogD (pH = 7.4)
0.5289378
Log P
2.4452639
Molar Refractivity
91.0294
Polarizability
37.554585
Polar Surface Area
72.19
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.49
LOG S
-5.3
Solubility (Water)
1.72e-03 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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