Molecule

ID:85219

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄N₄O₈
Molecular Mass
414.32576
Exact Mass
414.08116343
Charge
0
InChI
InChI=1S/C18H14N4O8/c1-2-3-4-19-18(24)13-7-9(20(25)26)5-11-15(13)16-12(17(11)23)6-10(21(27)28)8-14(16)22(29)30/h5-8H,2-4H2,1H3,(H,19,24)
InChIKey
GNEKYZVLXPULNM-UHFFFAOYSA-N
Canonic Smiles
CCCCNC(=O)c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(cc2c1c1c(cc(cc1C2=O)[N+](=O)[O-])C(=O)NCCCC)[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
13.788797
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
3.3247461
LogD (pH = 7.4)
3.3247461
Log P
3.3247464
Molar Refractivity
105.5345
Polarizability
38.58145
Polar Surface Area
183.63
Rotatable Bonds
7
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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