Molecule

ID:22134

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₄
Molecular Mass
250.25056
Exact Mass
250.09535694
Charge
0
InChI
InChI=1S/C12H14N2O4/c15-12(16)10-8-9(14(17)18)4-5-11(10)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKey
BJFMTEPHRNENIO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(ccc1N1CCCCC1)[N+](=O)[O-]
Isomeric Smiles
c1c(cc(c(c1)N1CCCCC1)C(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
4.0995183
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.1149548
LogD (pH = 7.4)
-0.57006043
Log P
2.529223
Molar Refractivity
67.2095
Polarizability
24.214521
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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