Molecule

ID:79632

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O₂
Molecular Mass
196.5905
Exact Mass
196.00395509
Charge
0
InChI
InChI=1S/C8H5ClN2O2/c9-7-1-2-8(11(12)13)6(5-7)3-4-10/h1-2,5H,3H2
InChIKey
RSTBSJBPGRATIV-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1CC#N)Cl
Isomeric Smiles
[N+](=O)(c1c(cc(cc1)Cl)CC#N)[O-]
Calculated Properties
JChem
Acid pKa
10.379223
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2129662
LogD (pH = 7.4)
2.212517
Log P
2.212972
Molar Refractivity
47.4702
Polarizability
17.686962
Polar Surface Area
66.93
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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