Molecule

ID:40710

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₃O₅
Molecular Mass
301.68308
Exact Mass
301.04654818
Charge
0
InChI
InChI=1S/C11H12ClN3O5/c1-3-20-11(16)10(12)14-13-8-5-4-7(19-2)6-9(8)15(17)18/h4-6,13H,3H2,1-2H3/b14-10+
InChIKey
IGYCEGYJFMGCFG-GXDHUFHOSA-N
Canonic Smiles
CCOC(=O)/C(=N\Nc1ccc(cc1[N+](=O)[O-])OC)/Cl
Isomeric Smiles
c1c(cc(c(c1)N/N=C(\C(=O)OCC)/Cl)[N+](=O)[O-])OC
Calculated Properties
JChem
Acid pKa
6.9083195
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
3.5364597
LogD (pH = 7.4)
2.963532
Log P
3.5527909
Molar Refractivity
73.3404
Polarizability
26.793043
Polar Surface Area
105.74
Rotatable Bonds
7
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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