Molecule

ID:17844

General Information
Structure
Molecular Formula
C₁₁H₁₁Cl₃N₂O
Molecular Mass
293.57684
Exact Mass
291.99369602
Charge
0
InChI
InChI=1S/C11H9ClN2O.2ClH/c12-8-3-4-11(10(13)6-8)15-9-2-1-5-14-7-9;;/h1-7H,13H2;2*1H
InChIKey
XMPXTHJQACBZIK-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)N)Oc1cccnc1.Cl.Cl
Isomeric Smiles
c1(c(cc(cc1)Cl)N)Oc1cnccc1.Cl.Cl
Calculated Properties
JChem
Acid pKa
19.724478
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9842427
LogD (pH = 7.4)
2.0303507
Log P
2.0309794
Molar Refractivity
59.6471
Polarizability
22.761824
Polar Surface Area
48.14
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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