Molecule

ID:81032

General Information
Structure
Molecular Formula
C₉H₅Cl₃N₂
Molecular Mass
247.5084
Exact Mass
245.95183121
Charge
0
InChI
InChI=1S/C9H5Cl3N2/c10-7(8(11)12)9-13-5-3-1-2-4-6(5)14-9/h1-4H,(H,13,14)
InChIKey
ABPUJVWAGRZASX-UHFFFAOYSA-N
Canonic Smiles
ClC(=C(Cl)Cl)c1nc2c([nH]1)cccc2
Isomeric Smiles
n1c(C(=C(Cl)Cl)Cl)[nH]c2c1cccc2
Calculated Properties
JChem
Acid pKa
10.248025
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.265313
LogD (pH = 7.4)
3.281386
Log P
3.2821424
Molar Refractivity
69.2478
Polarizability
23.706638
Polar Surface Area
28.68
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
No Data Available
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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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