Molecule

ID:80035

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₅N₃O₉
Molecular Mass
429.3371
Exact Mass
429.08082908
Charge
0
InChI
InChI=1S/C19H15N3O9/c1-9(2)3-4-31-19(24)14-7-10(20(25)26)5-12-16(14)17-13(18(12)23)6-11(21(27)28)8-15(17)22(29)30/h5-9H,3-4H2,1-2H3
InChIKey
CSGFOSVOELHPGZ-UHFFFAOYSA-N
Canonic Smiles
CC(CCOC(=O)c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=O)c1c2c(cc(c1)[N+](=O)[O-])C(=O)OCCC(C)C)[O-]
Calculated Properties
JChem
Acid pKa
18.442272
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
4.540926
LogD (pH = 7.4)
4.540926
Log P
4.540926
Molar Refractivity
108.1333
Polarizability
40.16809
Polar Surface Area
180.83
Rotatable Bonds
8
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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