Molecule

ID:80285

General Information
Structure
Molecular Formula
C₂₀H₁₃ClN₄O₅
Molecular Mass
424.79402
Exact Mass
424.05744722
Charge
0
InChI
InChI=1S/C20H13ClN4O5/c1-22-17-14(15(21)16(19(22)27)25(29)30)18(26)24(13-10-6-3-7-11-13)20(28)23(17)12-8-4-2-5-9-12/h2-11H,1H3
InChIKey
ALSOVTACIFIDCI-UHFFFAOYSA-N
Canonic Smiles
Cn1c(=O)c([N+](=O)[O-])c(c2c1n(c1ccccc1)c(=O)n(c2=O)c1ccccc1)Cl
Isomeric Smiles
n1(c2c(c(=O)n(c1=O)c1ccccc1)c(c(c(=O)n2C)[N+](=O)[O-])Cl)c1ccccc1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.9045005
LogD (pH = 7.4)
2.9045012
Log P
2.9045012
Molar Refractivity
117.2784
Polarizability
40.181747
Polar Surface Area
106.75
Rotatable Bonds
3
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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