Molecule

ID:50625

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O₂
Molecular Mass
196.5905
Exact Mass
196.00395509
Charge
0
InChI
InChI=1S/C8H5ClN2O2/c9-4-1-5-6(8(12)13)3-11-7(5)10-2-4/h1-3H,(H,10,11)(H,12,13)
InChIKey
TUVOLKRSOFVJFQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c[nH]c2c1cc(Cl)cn2
Isomeric Smiles
c1(cnc2c(c1)c(c[nH]2)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.5094874
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.5032847
LogD (pH = 7.4)
-1.8903992
Log P
1.483425
Molar Refractivity
47.0012
Polarizability
18.251633
Polar Surface Area
65.98
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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