Molecule

ID:55715

General Information
Structure
MolImage
Molecular Formula
C₇H₈Cl₂N₂O₂
Molecular Mass
223.05662
Exact Mass
221.99628287
Charge
0
InChI
InChI=1S/C7H7ClN2O2.ClH/c8-6-2-1-5(4-9)3-7(6)10(11)12;/h1-3H,4,9H2;1H
InChIKey
IPELJBOKRMZXRA-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(c(c1)[N+](=O)[O-])Cl.Cl
Isomeric Smiles
c1cc(c(cc1CN)[N+](=O)[O-])Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2853847
LogD (pH = 7.4)
-0.043099288
Log P
1.6430432
Molar Refractivity
46.6609
Polarizability
17.515089
Polar Surface Area
71.84
Rotatable Bonds
2
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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