Molecule

ID:89313

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O₂
Molecular Mass
196.5905
Exact Mass
196.00395509
Charge
0
InChI
InChI=1S/C8H5ClN2O2/c9-7-2-1-6(3-4-10)5-8(7)11(12)13/h1-2,5H,3H2
InChIKey
QPAQAMJCBZXCGT-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
N#CCc1cc(c(cc1)Cl)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.328621
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2129717
LogD (pH = 7.4)
2.2129667
Log P
2.212972
Molar Refractivity
48.4744
Polarizability
17.713552
Polar Surface Area
69.61
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
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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