Molecule

ID:72005

General Information
Structure
MolImage
Molecular Formula
C₇H₉Cl₃N₂O
Molecular Mass
243.51816
Exact Mass
241.97804596
Charge
0
InChI
InChI=1S/C7H9Cl3N2O/c1-4-5(3-12(2)11-4)6(13)7(8,9)10/h3,6,13H,1-2H3
InChIKey
VITZQIRSDLPQDD-UHFFFAOYSA-N
Canonic Smiles
OC(C(Cl)(Cl)Cl)c1cn(nc1C)C
Isomeric Smiles
n1(cc(c(n1)C)C(C(Cl)(Cl)Cl)O)C
Calculated Properties
JChem
Acid pKa
11.503779
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3995091
LogD (pH = 7.4)
1.4000084
Log P
1.4000493
Molar Refractivity
65.9935
Polarizability
20.69906
Polar Surface Area
38.05
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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