Molecule

ID:34396

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClN₂O₅
Molecular Mass
220.5673
Exact Mass
219.98869895
Charge
0
InChI
InChI=1S/C6H5ClN2O5/c7-6-5(9(12)13)3(14-8-6)1-2-4(10)11/h1-2H2,(H,10,11)
InChIKey
XIUOTKIGDTVRCX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1onc(c1[N+](=O)[O-])Cl
Isomeric Smiles
c1([N+](=O)[O-])c(noc1CCC(=O)O)Cl
Calculated Properties
JChem
Acid pKa
2.9053364
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.5996178
LogD (pH = 7.4)
-2.5363991
Log P
0.9484079
Molar Refractivity
46.6309
Polarizability
16.716549
Polar Surface Area
109.15
Rotatable Bonds
4
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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