Molecule
ID:79894
General Information
Molecular Formula
C₁₃H₆N₄O₇
Molecular Mass
330.20934
Exact Mass
330.02364855
Charge
0
InChI
InChI=1S/C13H6N4O7/c18-14-13-9-3-6(15(19)20)1-2-8(9)12-10(13)4-7(16(21)22)5-11(12)17(23)24/h1-5,18H
InChIKey
CPGLUGPWOUGEJN-UHFFFAOYSA-N
Canonic Smiles
O/N=C\1/c2cc(ccc2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(cc2c1c1ccc(cc1/C/2=N/O)[N+](=O)[O-])[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
5.21914
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
2.4757032
LogD (pH = 7.4)
0.96647054
Log P
2.9360108
Molar Refractivity
81.5075
Polarizability
29.566742
Polar Surface Area
170.05
Rotatable Bonds
3
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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