Molecule

ID:55515

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁Cl₃N₂O₂
Molecular Mass
309.57624
Exact Mass
307.98861064
Charge
0
InChI
InChI=1S/C11H10Cl2N2O2.ClH/c12-5-3-7-6(1-2-14)10(11(16)17)15-9(7)8(13)4-5;/h3-4,15H,1-2,14H2,(H,16,17);1H
InChIKey
IALUYXFAGLZFML-UHFFFAOYSA-N
Canonic Smiles
NCCc1c([nH]c2c1cc(Cl)cc2Cl)C(=O)O.Cl
Isomeric Smiles
c1(cc(c2c(c1)c(c([nH]2)C(=O)O)CCN)Cl)Cl.Cl
Calculated Properties
JChem
Acid pKa
3.3267107
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.007131827
LogD (pH = 7.4)
0.0074545895
Log P
0.008661205
Molar Refractivity
67.1162
Polarizability
26.787966
Polar Surface Area
79.11
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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