Molecule

ID:21971

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₆S
Molecular Mass
328.34094
Exact Mass
328.07290724
Charge
0
InChI
InChI=1S/C13H16N2O6S/c1-22(20,21)12-8-10(15(18)19)2-3-11(12)14-6-4-9(5-7-14)13(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKey
FVMZHPRXINPKHD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1ccc(cc1S(=O)(=O)C)[N+](=O)[O-]
Isomeric Smiles
c1c(cc(c(c1)N1CCC(CC1)C(=O)O)S(=O)(=O)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.2175143
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-1.3261318
LogD (pH = 7.4)
-2.5076177
Log P
0.93469304
Molar Refractivity
80.1968
Polarizability
30.336164
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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