Molecule

ID:81501

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁Cl₃N₂O
Molecular Mass
305.58754
Exact Mass
303.99369602
Charge
0
InChI
InChI=1S/C12H11Cl3N2O/c1-7-5-11(15)17(16-7)6-10(18)12-8(13)3-2-4-9(12)14/h2-5,10,18H,6H2,1H3
InChIKey
RZVSMVMPRMPTJG-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(n(n1)CC(c1c(Cl)cccc1Cl)O)Cl
Isomeric Smiles
n1(c(cc(n1)C)Cl)CC(c1c(cccc1Cl)Cl)O
Calculated Properties
JChem
Acid pKa
13.512731
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.153422
LogD (pH = 7.4)
3.1537542
Log P
3.153759
Molar Refractivity
84.5435
Polarizability
28.46345
Polar Surface Area
38.05
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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