Molecule

ID:54369

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O₂
Molecular Mass
196.5905
Exact Mass
196.00395509
Charge
0
InChI
InChI=1S/C8H5ClN2O2/c9-8-2-1-7(11(12)13)5-6(8)3-4-10/h1-2,5H,3H2
InChIKey
WJBQLIYKDHDLGW-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cc(ccc1Cl)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(cc1)Cl)CC#N)[O-]
Calculated Properties
JChem
Acid pKa
11.374933
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2129712
LogD (pH = 7.4)
2.212926
Log P
2.212972
Molar Refractivity
48.4744
Polarizability
17.690096
Polar Surface Area
69.61
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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