Molecule

ID:134271

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₅N₅O₁₁
Molecular Mass
513.3707
Exact Mass
513.07680633
Charge
0
InChI
InChI=1S/C21H15N5O11/c27-21(28)17(22-16-7-3-13(23(29)30)10-18(16)25(33)34)9-12-1-5-15(6-2-12)37-20-8-4-14(24(31)32)11-19(20)26(35)36/h1-8,10-11,17,22H,9H2,(H,27,28)
InChIKey
XLKWITSYWZVKMC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])Cc1ccc(cc1)Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
c1cc(ccc1CC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.5012646
H Acceptors
11
H Donor
2
LogD (pH = 5.5)
2.1722944
LogD (pH = 7.4)
1.5479484
Log P
5.059322
Molar Refractivity
126.9889
Polarizability
45.280025
Polar Surface Area
241.84
Rotatable Bonds
11
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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