Molecule

ID:37022

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClN₃O₄
Molecular Mass
297.69438
Exact Mass
297.05163356
Charge
0
InChI
InChI=1S/C12H12ClN3O4/c13-12-14-11(16(18)19)7-15(12)6-9(17)8-20-10-4-2-1-3-5-10/h1-5,7,9,17H,6,8H2
InChIKey
KUQINYYOEJSFEP-UHFFFAOYSA-N
Canonic Smiles
OC(Cn1cc(nc1Cl)[N+](=O)[O-])COc1ccccc1
Isomeric Smiles
n1(c(nc(c1)[N+](=O)[O-])Cl)CC(O)COc1ccccc1
Calculated Properties
JChem
Acid pKa
13.9643955
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.5406225
LogD (pH = 7.4)
2.5406225
Log P
2.5406225
Molar Refractivity
73.0883
Polarizability
27.466293
Polar Surface Area
93.1
Rotatable Bonds
6
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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