Molecule

ID:79846

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₄N₄O₉
Molecular Mass
490.37866
Exact Mass
490.07607805
Charge
0
InChI
InChI=1S/C23H14N4O9/c1-2-4-12-5-3-6-13(23(12)28)7-16-17-8-14(24(29)30)10-19(26(33)34)21(17)22-18(16)9-15(25(31)32)11-20(22)27(35)36/h2-3,5-11,28H,1,4H2
InChIKey
JDGIBVVBBJTRHQ-UHFFFAOYSA-N
Canonic Smiles
C=CCc1cccc(c1O)/C=C/1\c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])/C(=C\c1cccc(c1O)CC=C)/c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
9.054807
H Acceptors
9
H Donor
1
LogD (pH = 5.5)
5.9750867
LogD (pH = 7.4)
5.9657564
Log P
5.9752073
Molar Refractivity
139.7107
Polarizability
47.17134
Polar Surface Area
203.51
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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