Molecule

ID:24121

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂Cl₂N₂O₂
Molecular Mass
275.13118
Exact Mass
274.02758299
Charge
0
InChI
InChI=1S/C11H11ClN2O2.ClH/c12-7-4-5-8-9(6-7)14-10(13-8)2-1-3-11(15)16;/h4-6H,1-3H2,(H,13,14)(H,15,16);1H
InChIKey
DRBBPUWDXVHDFD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1nc2c([nH]1)ccc(c2)Cl.Cl
Isomeric Smiles
c12c([nH]c(n1)CCCC(=O)O)ccc(c2)Cl.Cl
Calculated Properties
JChem
Acid pKa
4.0850325
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.79687136
LogD (pH = 7.4)
-0.7673555
Log P
1.0428847
Molar Refractivity
59.7083
Polarizability
24.397787
Polar Surface Area
65.98
Rotatable Bonds
4
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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