Molecule

ID:43429

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉ClN₂O₂S
Molecular Mass
302.82016
Exact Mass
302.08557654
Charge
0
InChI
InChI=1S/C13H19ClN2O2S/c14-12-4-6-13(7-5-12)19(17,18)15-8-3-11-16-9-1-2-10-16/h4-7,15H,1-3,8-11H2
InChIKey
BXFBDKLJKXNQEX-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)S(=O)(=O)NCCCN1CCCC1
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)Cl)NCCCN1CCCC1
Calculated Properties
JChem
Acid pKa
9.658343
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.931356
LogD (pH = 7.4)
0.8272388
Log P
1.7103894
Molar Refractivity
78.3429
Polarizability
31.18283
Polar Surface Area
49.41
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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