Molecule

ID:33782

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O₅
Molecular Mass
280.23678
Exact Mass
280.0807695
Charge
0
InChI
InChI=1S/C11H12N4O5/c1-5-10(15(18)19)6(2)14(12-5)4-8-7(3)20-13-9(8)11(16)17/h4H2,1-3H3,(H,16,17)
InChIKey
VJGBACPZKYXDKB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1noc(c1Cn1nc(c(c1C)[N+](=O)[O-])C)C
Isomeric Smiles
c1(c(n(nc1C)Cc1c(noc1C)C(=O)O)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.6813273
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.8174217
LogD (pH = 7.4)
-2.3107054
Log P
0.8993113
Molar Refractivity
80.1158
Polarizability
24.285835
Polar Surface Area
126.97
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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