Molecule

ID:85116

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₇N₅O₈S
Molecular Mass
499.45338
Exact Mass
499.07978353
Charge
0
InChI
InChI=1S/C21H17N5O8S/c1-14-16(7-5-10-18(14)24(27)28)22-13-23(17-9-6-11-19(15(17)2)25(29)30)35(33,34)21-12-4-3-8-20(21)26(31)32/h3-13H,1-2H3
InChIKey
CEZWHZKOKBMPRD-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1C)/N=C/N(S(=O)(=O)c1ccccc1[N+](=O)[O-])c1cccc(c1C)[N+](=O)[O-]
Isomeric Smiles
S(=O)(=O)(c1c(cccc1)[N+](=O)[O-])N(c1cccc(c1C)[N+](=O)[O-])/C=N/c1cccc(c1C)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
9
H Donor
0
LogD (pH = 5.5)
5.3093686
LogD (pH = 7.4)
5.3093743
Log P
5.309375
Molar Refractivity
128.7677
Polarizability
46.64875
Polar Surface Area
187.2
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
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References
Bioactivity
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