Molecule

ID:79933

General Information
Structure
Molecular Formula
C₁₅H₂₂NO₃S
Molecular Mass
296.40508
Exact Mass
296.13203957
Charge
0
InChI
InChI=1S/C8H15N.C7H8O3S/c1-7-5-4-6-9(3)8(7)2;1-6-2-4-7(5-3-6)11(8,9)10/h4-6H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKey
AFBJFSRWSQTREN-UHFFFAOYSA-N
Canonic Smiles
CC1=C(C)CCC[N+]1C.Cc1ccc(cc1)S(=O)(=O)[O-]
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)[O-].[N+]1(C(=C(C)CCC1)C)C
Calculated Properties
JChem
Acid pKa
-2.1372879
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.7088225
LogD (pH = 7.4)
-0.7088248
Log P
1.6675739
Molar Refractivity
40.6
Polarizability
16.615282
Polar Surface Area
57.2
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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