Molecule

ID:83092

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₃O₃
Molecular Mass
269.68428
Exact Mass
269.05671894
Charge
0
InChI
InChI=1S/C11H12ClN3O3/c12-9-4-3-8(7-10(9)15(17)18)13-11(16)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2,(H,13,16)
InChIKey
WKMMWRRSJDQRNJ-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCC1)Nc1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)NC(=O)N1CCCC1)Cl)[O-]
Calculated Properties
JChem
Acid pKa
12.834867
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.274589
LogD (pH = 7.4)
2.2745876
Log P
2.274589
Molar Refractivity
69.0616
Polarizability
25.029955
Polar Surface Area
78.16
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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