Molecule

ID:102464

General Information
Structure
Molecular Formula
C₁₁H₁₁N₃O₈
Molecular Mass
313.22034
Exact Mass
313.05461433
Charge
0
InChI
InChI=1S/C11H11N3O8/c15-10(16)4-3-8(11(17)18)12-7-2-1-6(13(19)20)5-9(7)14(21)22/h1-2,5,8,12H,3-4H2,(H,15,16)(H,17,18)
InChIKey
NZBKHTRVUNPZEN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
OC(=O)CCC(Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
Calculated Properties
JChem
Acid pKa
2.4371037
H Acceptors
9
H Donor
3
LogD (pH = 5.5)
-3.5771856
LogD (pH = 7.4)
-5.305435
Log P
1.6695892
Molar Refractivity
72.2701
Polarizability
25.893785
Polar Surface Area
178.27
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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