Molecule

ID:42472

General Information
Structure
Molecular Formula
C₁₃H₁₄N₂O₅
Molecular Mass
278.26066
Exact Mass
278.09027156
Charge
0
InChI
InChI=1S/C13H14N2O5/c16-12(10-2-1-3-11(8-10)15(19)20)14-6-4-9(5-7-14)13(17)18/h1-3,8-9H,4-7H2,(H,17,18)
InChIKey
OLNXQUYMKRMJIU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)C(=O)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
C1CN(CCC1C(=O)O)C(=O)c1cccc(c1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.4476366
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.75771177
LogD (pH = 7.4)
-2.1060655
Log P
1.2843331
Molar Refractivity
70.6364
Polarizability
25.99884
Polar Surface Area
103.43
Rotatable Bonds
3
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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