Molecule

ID:60360

General Information
Structure
Molecular Formula
C₇H₇Cl₃N₂O
Molecular Mass
241.50228
Exact Mass
239.96239589
Charge
0
InChI
InChI=1S/C7H7Cl3N2O/c1-2-12-4-5(3-11-12)6(13)7(8,9)10/h3-4H,2H2,1H3
InChIKey
QDIXKHGSELEOPB-UHFFFAOYSA-N
Canonic Smiles
CCn1ncc(c1)C(=O)C(Cl)(Cl)Cl
Isomeric Smiles
n1(cc(cn1)C(=O)C(Cl)(Cl)Cl)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0679348
LogD (pH = 7.4)
2.0679495
Log P
2.0679498
Molar Refractivity
65.6274
Polarizability
20.238121
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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