Molecule

ID:40324

General Information
Structure
Molecular Formula
C₁₆H₂₀N₂O₈S
Molecular Mass
400.4036
Exact Mass
400.09403661
Charge
0
InChI
InChI=1S/C16H20N2O8S/c1-25-15(19)14(16(20)26-2)12-7-6-11(10-13(12)18(21)22)27(23,24)17-8-4-3-5-9-17/h6-7,10,14H,3-5,8-9H2,1-2H3
InChIKey
OIBQIPRBFBRZOD-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(c1ccc(cc1[N+](=O)[O-])S(=O)(=O)N1CCCCC1)C(=O)OC
Isomeric Smiles
c1(ccc(c(c1)[N+](=O)[O-])C(C(=O)OC)C(=O)OC)S(=O)(=O)N1CCCCC1
Calculated Properties
JChem
Acid pKa
8.522064
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
1.480782
LogD (pH = 7.4)
1.4496053
Log P
1.4811943
Molar Refractivity
94.6135
Polarizability
36.925213
Polar Surface Area
135.8
Rotatable Bonds
7
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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