Molecule

ID:128613

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀N₄O₁₁S₂
Molecular Mass
498.4008
Exact Mass
497.97874916
Charge
0
InChI
InChI=1S/C16H10N4O11S2/c21-16-11-3-2-10(32(26,27)28)5-8(11)6-14(33(29,30)31)15(16)18-17-12-4-1-9(19(22)23)7-13(12)20(24)25/h1-7,17H,(H,26,27,28)(H,29,30,31)/b18-15-
InChIKey
IHRSXGONVFFQQF-SDXDJHTJSA-N
Canonic Smiles
O=C1c2ccc(cc2C=C(/C/1=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O
Isomeric Smiles
[O-][N+](=O)c1ccc(c([N+](=O)[O-])c1)N/N=C\1/C(=Cc2c(ccc(c2)S(=O)(=O)O)C1=O)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-3.4152133
H Acceptors
13
H Donor
3
LogD (pH = 5.5)
-1.7560279
LogD (pH = 7.4)
-1.8339868
Log P
-0.78624153
Molar Refractivity
113.7836
Polarizability
41.79533
Polar Surface Area
241.84
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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