Molecule

ID:86001

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₃NO₈S
Molecular Mass
427.38412
Exact Mass
427.03618738
Charge
0
InChI
InChI=1S/C20H13NO8S/c1-26-20(23)19-12(6-7-30-19)16-5-3-11(29-16)2-4-15(22)13-8-17-18(28-10-27-17)9-14(13)21(24)25/h2-9H,10H2,1H3
InChIKey
GCQOENCDHMOHKB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sccc1c1ccc(o1)/C=C\C(=O)c1cc2OCOc2cc1[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc2c(cc1C(=O)/C=C\c1ccc(c3c(C(=O)OC)scc3)o1)OCO2)[O-]
Calculated Properties
JChem
Acid pKa
13.709687
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
3.9973745
LogD (pH = 7.4)
3.9973743
Log P
3.9973745
Molar Refractivity
106.2884
Polarizability
40.707478
Polar Surface Area
120.79
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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