Molecule

ID:80033

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃N₃O₉
Molecular Mass
415.31052
Exact Mass
415.06517901
Charge
0
InChI
InChI=1S/C18H13N3O9/c1-8(2)7-30-18(23)13-5-9(19(24)25)3-11-15(13)16-12(17(11)22)4-10(20(26)27)6-14(16)21(28)29/h3-6,8H,7H2,1-2H3
InChIKey
PPYNJUXDMLCYRL-UHFFFAOYSA-N
Canonic Smiles
CC(COC(=O)c1cc(cc2c1c1c(cc(cc1C2=O)[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)OCC(C)C)[O-]
Calculated Properties
JChem
Acid pKa
18.442266
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
4.174311
LogD (pH = 7.4)
4.174311
Log P
4.174311
Molar Refractivity
103.4553
Polarizability
38.34627
Polar Surface Area
180.83
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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