Molecule

ID:610

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₇NO₄S
Molecular Mass
389.50838
Exact Mass
389.16607935
Charge
0
InChI
InChI=1S/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKey
BREMLQBSKCSNNH-UHFFFAOYSA-M
Canonic Smiles
C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1.COS(=O)(=O)[O-]
Isomeric Smiles
S(=O)(=O)(OC)[O-].[N+]1(CCC(=C(c2ccccc2)c2ccccc2)CC1)(C)C
Calculated Properties
JChem
LogD (pH = 7.4)
-0.15
LogD (pH = 5.5)
-0.15
Log P
-0.15
Rotatable Bonds
3
H Donor
0
H Acceptors
0
Lipinski's Rule of Five
true
Polar Surface Area
0.00
Polarizability
33.53
Molar Refractivity
111.69
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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