Molecule

ID:83359

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀N₂O₄S
Molecular Mass
288.3632
Exact Mass
288.11437813
Charge
0
InChI
InChI=1S/C12H20N2O4S/c1-14(2,9-6-12-19(15,16)17)8-3-4-10-18-11-5-7-13/h5-6,8-12H2,1-2H3
InChIKey
UNGPTOCZVXFKCB-UHFFFAOYSA-N
Canonic Smiles
N#CCCOCC#CC[N+](CCCS(=O)(=O)[O-])(C)C
Isomeric Smiles
S(=O)(=O)([O-])CCC[N+](CC#CCOCCC#N)(C)C
Calculated Properties
JChem
Acid pKa
-1.2065934
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-2.668502
LogD (pH = 7.4)
-2.668502
Log P
-4.6921034
Molar Refractivity
83.7019
Polarizability
28.333735
Polar Surface Area
90.22
Rotatable Bonds
10
Lipinski's Rule of Five
true
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
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References
Bioactivity
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