Molecule

ID:22006

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₂O₄
Molecular Mass
284.69562
Exact Mass
284.05638459
Charge
0
InChI
InChI=1S/C12H13ClN2O4/c13-9-1-2-10(11(7-9)15(18)19)14-5-3-8(4-6-14)12(16)17/h1-2,7-8H,3-6H2,(H,16,17)
InChIKey
HQKBFKPPCHIJAA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1ccc(cc1[N+](=O)[O-])Cl
Isomeric Smiles
c1c(ccc(c1[N+](=O)[O-])N1CCC(CC1)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.5278444
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.7264589
LogD (pH = 7.4)
-0.67071277
Log P
2.698429
Molar Refractivity
70.998
Polarizability
26.181246
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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