Molecule

ID:133060

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₁NO₃S
Molecular Mass
461.61564
Exact Mass
461.20246486
Charge
0
InChI
InChI=1S/C21H24N.C7H8O3S/c1-22(2,3)21-17-15-20(16-18-21)14-8-5-4-7-11-19-12-9-6-10-13-19;1-6-2-4-7(5-3-6)11(8,9)10/h4-18H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b5-4+,11-7+,14-8+;
InChIKey
ZKARERKEBVSZCX-VMDDUYISSA-M
Canonic Smiles
C[N+](c1ccc(cc1)/C=C/C=C/C=C/c1ccccc1)(C)C.Cc1ccc(cc1)S(=O)(=O)[O-]
Isomeric Smiles
Cc1ccc(cc1)S(=O)(=O)[O-].C[N+](C)(C)c1ccc(cc1)/C=C/C=C/C=C/c1ccccc1
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
1.4272224
LogD (pH = 7.4)
1.4272224
Log P
1.4272224
Molar Refractivity
111.7713
Polarizability
37.534184
Polar Surface Area
0.0
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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