Molecule

ID:80034

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₅N₃O₉
Molecular Mass
429.3371
Exact Mass
429.08082908
Charge
0
InChI
InChI=1S/C19H15N3O9/c1-2-3-4-5-31-19(24)14-8-10(20(25)26)6-12-16(14)17-13(18(12)23)7-11(21(27)28)9-15(17)22(29)30/h6-9H,2-5H2,1H3
InChIKey
SRAGAQRYYCSREV-UHFFFAOYSA-N
Canonic Smiles
CCCCCOC(=O)c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=O)c1c2c(cc(c1)[N+](=O)[O-])C(=O)OCCCCC)[O-]
Calculated Properties
JChem
Acid pKa
18.442272
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
4.698476
LogD (pH = 7.4)
4.698476
Log P
4.698476
Molar Refractivity
108.1857
Polarizability
40.16809
Polar Surface Area
180.83
Rotatable Bonds
9
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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