Molecule

ID:113191

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₆S
Molecular Mass
314.31436
Exact Mass
314.05725718
Charge
0
InChI
InChI=1S/C12H14N2O6S/c15-12(16)11-6-1-2-7-13(11)21(19,20)10-5-3-4-9(8-10)14(17)18/h3-5,8,11H,1-2,6-7H2,(H,15,16)
InChIKey
CHGFLZJPAZABLC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCCN1S(=O)(=O)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
S(=O)(=O)(N1C(C(=O)O)CCCC1)c1cc([N+](=O)[O-])ccc1
Calculated Properties
Provided by Enamine
CLogP
1.93
H Donor
1
Polar Surface Area
117.82
Rotatable Bonds
3
JChem
Log P
1.51
LogD (pH = 7.4)
-1.78
LogD (pH = 5.5)
-0.25
Rotatable Bonds
3
H Donor
1
H Acceptors
6
Polar Surface Area
117.82
Molar Refractivity
72
Polarizability
28.49
Acid pKa
3.75
Lipinski's Rule of Five
true
LOG S
-3.21
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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