Molecule

ID:22000

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₄
Molecular Mass
250.25056
Exact Mass
250.09535694
Charge
0
InChI
InChI=1S/C12H14N2O4/c15-12(16)11-3-1-2-8-13(11)9-4-6-10(7-5-9)14(17)18/h4-7,11H,1-3,8H2,(H,15,16)
InChIKey
VTOPOGQYQMNRCM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCCN1c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1c(ccc(c1)N1C(CCCC1)C(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.4042802
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.4780989
LogD (pH = 7.4)
-0.8402503
Log P
2.5615797
Molar Refractivity
65.7832
Polarizability
24.240208
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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