Molecule

ID:22094

General Information
Structure
MolImage
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)10-3-1-2-4-11(10)14(17)18/h1-4,9H,5-8H2,(H,15,16)
InChIKey
KFUXTZKDCWHNGQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1ccccc1[N+](=O)[O-]
Isomeric Smiles
c1ccc(c(c1)[N+](=O)[O-])N1CCC(CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6912534
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.26255357
LogD (pH = 7.4)
-1.2243967
Log P
1.9664439
Molar Refractivity
66.1932
Polarizability
24.243551
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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