Molecule

ID:79838

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉N₅O₈
Molecular Mass
457.39356
Exact Mass
457.12336259
Charge
0
InChI
InChI=1S/C20H19N5O8/c1-21(2)19(22(3)4)17-12-6-10(23(27)28)8-14(20(26)33-5)16(12)18-13(17)7-11(24(29)30)9-15(18)25(31)32/h6-9H,1-5H3
InChIKey
OWKNIKZRDBWISV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(cc2c1c1c(cc(cc1C2=C(N(C)C)N(C)C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(cc2c1c1c(cc(cc1C2=C(N(C)C)N(C)C)[N+](=O)[O-])C(=O)OC)[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
19.98601
H Acceptors
9
H Donor
0
LogD (pH = 5.5)
1.6332906
LogD (pH = 7.4)
3.2947934
Log P
3.6851194
Molar Refractivity
139.0844
Polarizability
43.845367
Polar Surface Area
170.24
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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