Molecule

ID:54871

General Information
Structure
Molecular Formula
C₁₀H₁₀N₂O₆
Molecular Mass
254.1962
Exact Mass
254.05388605
Charge
0
InChI
InChI=1S/C10H10N2O6/c1-18-10(15)6-2-3-8(12(16)17)7(4-6)11-5-9(13)14/h2-4,11H,5H2,1H3,(H,13,14)
InChIKey
BDSMQEFGTZAGBU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)NCC(=O)O)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(cc(C(=O)OC)cc1)NCC(=O)O)[O-]
Calculated Properties
JChem
Acid pKa
2.8799262
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.053189
LogD (pH = 7.4)
-1.9697586
Log P
1.5174685
Molar Refractivity
61.6864
Polarizability
22.19772
Polar Surface Area
121.45
Rotatable Bonds
6
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
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References
Bioactivity
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