Molecule

ID:72011

General Information
Structure
Molecular Formula
C₆H₇Cl₃N₂O
Molecular Mass
229.49158
Exact Mass
227.96239589
Charge
0
InChI
InChI=1S/C6H7Cl3N2O/c1-11-3-4(2-10-11)5(12)6(7,8)9/h2-3,5,12H,1H3
InChIKey
ZAFWLEBYKKUUBH-UHFFFAOYSA-N
Canonic Smiles
Cn1ncc(c1)C(C(Cl)(Cl)Cl)O
Isomeric Smiles
n1(cc(cn1)C(C(Cl)(Cl)Cl)O)C
Calculated Properties
JChem
Acid pKa
11.517275
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2686201
LogD (pH = 7.4)
1.2686453
Log P
1.2686791
Molar Refractivity
61.402
Polarizability
18.967636
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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