Molecule
ID:84572
General Information
Molecular Formula
C₁₂H₇ClN₄O₅
Molecular Mass
322.66078
Exact Mass
322.01049702
Charge
0
InChI
InChI=1S/C12H7ClN4O5/c13-9-3-1-7(5-10(9)17(21)22)12(18)15-11-4-2-8(6-14-11)16(19)20/h1-6H,(H,14,15,18)
InChIKey
TYKFQKVGQJDDID-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)Nc1ccc(cn1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(ccc1Cl)C(=O)Nc1ccc(cn1)[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
9.142377
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
2.9258347
LogD (pH = 7.4)
2.9185307
Log P
2.9259288
Molar Refractivity
79.2023
Polarizability
27.943155
Polar Surface Area
133.63
Rotatable Bonds
4
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
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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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