Molecule

ID:80939

General Information
Structure
Molecular Formula
C₉H₅Cl₃N₂O
Molecular Mass
263.5078
Exact Mass
261.94674583
Charge
0
InChI
InChI=1S/C9H5Cl3N2O/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8/h1-4H,(H,13,14,15)
InChIKey
BFLBZZSGIIUGIX-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(nc2c1cccc2)C(Cl)(Cl)Cl
Isomeric Smiles
n1c(nc2c(c1O)cccc2)C(Cl)(Cl)Cl
Calculated Properties
JChem
Acid pKa
12.634627
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9980142
LogD (pH = 7.4)
3.998012
Log P
3.9980145
Molar Refractivity
61.2339
Polarizability
24.08163
Polar Surface Area
46.01
Rotatable Bonds
1
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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