Molecule

ID:22005

General Information
Structure
Molecular Formula
C₁₂H₁₄N₂O₄
Molecular Mass
250.25056
Exact Mass
250.09535694
Charge
0
InChI
InChI=1S/C12H14N2O4/c15-12(16)9-5-7-13(8-6-9)10-1-3-11(4-2-10)14(17)18/h1-4,9H,5-8H2,(H,15,16)
InChIKey
ZIRBMAVPCZUDTF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
N1(c2ccc(cc2)[N+](=O)[O-])CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
3.8873212
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.47168964
LogD (pH = 7.4)
-1.1281681
Log P
2.0943844
Molar Refractivity
66.1932
Polarizability
24.24076
Polar Surface Area
86.36
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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