Molecule

ID:65530

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O₂
Molecular Mass
196.5905
Exact Mass
196.00395509
Charge
0
InChI
InChI=1S/C8H5ClN2O2/c9-6-4-11-8-7(5(6)3-10)12-1-2-13-8/h4H,1-2H2
InChIKey
LOIMLLOKNWNFFP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(Cl)cnc2c1OCCO2
Isomeric Smiles
c1(cnc2c(c1C#N)OCCO2)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.3233043
LogD (pH = 7.4)
1.3233043
Log P
1.3233043
Molar Refractivity
45.6984
Polarizability
17.593903
Polar Surface Area
55.14
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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