Molecule

ID:124261

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄Cl₂N₂O₂
Molecular Mass
289.15776
Exact Mass
288.04323306
Charge
0
InChI
InChI=1S/C12H13ClN2O2.ClH/c13-8-5-6-9-10(7-8)15-11(14-9)3-1-2-4-12(16)17;/h5-7H,1-4H2,(H,14,15)(H,16,17);1H
InChIKey
PEYQAGGSNAXXQO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCc1nc2c([nH]1)ccc(c2)Cl.Cl
Isomeric Smiles
n1c2c([nH]c1CCCCC(=O)O)ccc(c2)Cl.Cl
Calculated Properties
JChem
Acid pKa
4.230908
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1817472
LogD (pH = 7.4)
-0.06397261
Log P
1.2610762
Molar Refractivity
64.3093
Polarizability
26.157265
Polar Surface Area
65.98
Rotatable Bonds
5
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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