Molecule

ID:60356

General Information
Structure
MolImage
Molecular Formula
C₈H₉Cl₃N₂O
Molecular Mass
255.52886
Exact Mass
253.97804596
Charge
0
InChI
InChI=1S/C8H9Cl3N2O/c1-3-13-4-6(5(2)12-13)7(14)8(9,10)11/h4H,3H2,1-2H3
InChIKey
XWQCXTMVACBQOK-UHFFFAOYSA-N
Canonic Smiles
CCn1nc(c(c1)C(=O)C(Cl)(Cl)Cl)C
Isomeric Smiles
n1(cc(c(n1)C)C(=O)C(Cl)(Cl)Cl)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1991682
LogD (pH = 7.4)
2.199318
Log P
2.1993198
Molar Refractivity
70.2189
Polarizability
21.972391
Polar Surface Area
34.89
Rotatable Bonds
3
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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