Molecule
ID:86798
General Information
Molecular Formula
C₁₃H₁₀ClN₅O₅
Molecular Mass
351.702
Exact Mass
351.03704613
Charge
0
InChI
InChI=1S/C13H10ClN5O5/c1-24-13-9(19(22)23)4-8(6-16-13)12(21)18-17-11(20)7-2-3-10(14)15-5-7/h2-6H,1H3,(H,17,20)(H,18,21)
InChIKey
JOUDUIKQBRAUEG-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(cc1[N+](=O)[O-])C(=O)NNC(=O)c1ccc(nc1)Cl
Isomeric Smiles
[N+](=O)(c1c(ncc(c1)C(=O)NNC(=O)c1cnc(cc1)Cl)OC)[O-]
Calculated Properties
JChem
Acid pKa
11.946844
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
0.854258
LogD (pH = 7.4)
0.8542477
Log P
0.85425866
Molar Refractivity
84.3265
Polarizability
30.443586
Polar Surface Area
139.03
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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