Molecule

ID:82001

General Information
Structure
Molecular Formula
C₁₁H₈N₄O₇S
Molecular Mass
340.26882
Exact Mass
340.01136962
Charge
0
InChI
InChI=1S/C11H8N4O7S/c1-22-9-3-2-6(13(16)17)4-7(9)12-11-8(14(18)19)5-10(23-11)15(20)21/h2-5,12H,1H3
InChIKey
DCTNCTYILYPGBD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Nc1sc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
s1c(c(cc1[N+](=O)[O-])[N+](=O)[O-])Nc1cc(ccc1OC)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
7.807609
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
4.4858055
LogD (pH = 7.4)
4.3486333
Log P
4.487887
Molar Refractivity
78.4071
Polarizability
28.310713
Polar Surface Area
158.72
Rotatable Bonds
6
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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