Molecule

ID:60359

General Information
Structure
MolImage
Molecular Formula
C₆H₅Cl₃N₂O
Molecular Mass
227.4757
Exact Mass
225.94674583
Charge
0
InChI
InChI=1S/C6H5Cl3N2O/c1-11-3-4(2-10-11)5(12)6(7,8)9/h2-3H,1H3
InChIKey
NBYGDRQSWHZFKV-UHFFFAOYSA-N
Canonic Smiles
Cn1ncc(c1)C(=O)C(Cl)(Cl)Cl
Isomeric Smiles
n1(cc(cn1)C(=O)C(Cl)(Cl)Cl)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7111257
LogD (pH = 7.4)
1.7111416
Log P
1.7111418
Molar Refractivity
60.8788
Polarizability
18.43711
Polar Surface Area
34.89
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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