Molecule

ID:121881

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₄O₄
Molecular Mass
288.25878
Exact Mass
288.08585488
Charge
0
InChI
InChI=1S/C13H12N4O4/c14-10-3-1-8(12(6-10)16(18)19)5-9-2-4-11(15)7-13(9)17(20)21/h1-4,6-7H,5,14-15H2
InChIKey
KENYTAOVAUETRB-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)[N+](=O)[O-])Cc1ccc(cc1[N+](=O)[O-])N
Isomeric Smiles
[N+](=O)(c1c(Cc2c([N+](=O)[O-])cc(N)cc2)ccc(c1)N)[O-]
Calculated Properties
JChem
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.2869098
LogD (pH = 7.4)
2.2871532
Log P
2.2871563
Molar Refractivity
77.837
Polarizability
27.765873
Polar Surface Area
138.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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