Molecule

ID:4608

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁NO₅S₂
Molecular Mass
371.47164
Exact Mass
371.08611478
Charge
0
InChI
InChI=1S/C16H21NO5S2/c17-24(20,21)22-14-8-7-13-10-15(23(18,19)16(13)11-14)9-12-5-3-1-2-4-6-12/h7-8,10-12H,1-6,9H2,(H2,17,20,21)
InChIKey
BIASYWBGUYOWJR-UHFFFAOYSA-N
Canonic Smiles
NS(=O)(=O)Oc1ccc2c(c1)S(=O)(=O)C(=C2)CC1CCCCCC1
Isomeric Smiles
C1CCCCCC1CC1=Cc2c(S1(=O)=O)cc(cc2)OS(=O)(=O)N
Calculated Properties
JChem
Acid pKa
10.525781
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.6919296
LogD (pH = 7.4)
2.6916454
Log P
2.6919332
Molar Refractivity
92.8179
Polarizability
37.28991
Polar Surface Area
103.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.08
LOG S
-4.14
Solubility (Water)
2.68e-02 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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