Molecule

ID:22019

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₆S
Molecular Mass
314.31436
Exact Mass
314.05725718
Charge
0
InChI
InChI=1S/C12H14N2O6S/c1-21(19,20)8-4-5-9(11(7-8)14(17)18)13-6-2-3-10(13)12(15)16/h4-5,7,10H,2-3,6H2,1H3,(H,15,16)
InChIKey
CVQBYXIPWRZGJO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C
Isomeric Smiles
c1c(cc(c(c1)N1C(CCC1)C(=O)O)[N+](=O)[O-])S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
2.770376
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-1.7091997
LogD (pH = 7.4)
-2.5389743
Log P
0.9573195
Molar Refractivity
75.1858
Polarizability
28.519785
Polar Surface Area
120.5
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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