Molecule

ID:4310

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁N₂O₂S+
Molecular Mass
305.41514
Exact Mass
305.13237392
Charge
1
InChI
InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
InChIKey
UXBCHTZINZNVRG-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)cc([n+]1CCc1ccc(cc1)S(=O)(=O)N)C
Isomeric Smiles
Cc1cc(C)[n+](CCc2ccc(cc2)S(=O)(=O)N)c(C)c1
Calculated Properties
JChem
Acid pKa
10.304458
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.7241726
LogD (pH = 7.4)
-2.7246456
Log P
-2.7241666
Molar Refractivity
86.3052
Polarizability
33.35901
Polar Surface Area
64.04
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.32
LOG S
-6.35
Solubility (Water)
1.52e-04 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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